Cyclopropanecarboxamide, N-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Cyclopropanecarboxamide, N-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]- |
| CAS number | 744251-93-2 |
| JECFA number | 1779 |
| Flavouring type | substances |
| FL No. | 16.095 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11658617 |
| IUPAC Name | N-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropanecarboxamide |
| InChI | InChI=1S/C14H23NO/c1-11(2)5-4-6-12(3)9-10-15-14(16)13-7-8-13/h5,9,13H,4,6-8,10H2,1-3H3,(H,15,16)/b12-9+ |
| InChI Key | UKNMSFRSBQONET-FMIVXFBMSA-N |
| Canonical SMILES | CC(=CCCC(=CCNC(=O)C1CC1)C)C |
| Molecular Formula | C14H23NO |
| Wikipedia | (2E)-N-3,7-dimethyl-2,6-octadienyl cyclopropylcarboxamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 221.344 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 294.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y I A A A A A A A A A A A A A A A G A A A A A A A A A A A A A A A A A A A A A A A A A A A H g A Q A A A A D Q D B g A Q C A A L A A A C I A i F S E A C A A A A g A A A A C I E I A A g A A B I A g Q A E A A A A l g C I A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.1 |
| Monoisotopic Mass | 221.178 |
| Exact Mass | 221.178 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9911 |
| Human Intestinal Absorption | HIA+ | 0.9950 |
| Caco-2 Permeability | Caco2- | 0.5423 |
| P-glycoprotein Substrate | Non-substrate | 0.5480 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5627 |
| Non-inhibitor | 0.5877 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7788 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4312 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8327 |
| CYP450 2D6 Substrate | Non-substrate | 0.7366 |
| CYP450 3A4 Substrate | Substrate | 0.5485 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6549 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7181 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9074 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7667 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8736 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6254 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9548 |
| Non-inhibitor | 0.8597 | |
| AMES Toxicity | Non AMES toxic | 0.7797 |
| Carcinogens | Non-carcinogens | 0.8046 |
| Fish Toxicity | High FHMT | 0.6847 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9974 |
| Honey Bee Toxicity | High HBT | 0.5579 |
| Biodegradation | Ready biodegradable | 0.8211 |
| Acute Oral Toxicity | III | 0.6925 |
| Carcinogenicity (Three-class) | Non-required | 0.5714 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4716 | LogS |
| Caco-2 Permeability | 1.4891 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9110 | LD50, mol/kg |
| Fish Toxicity | 0.8432 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5835 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Monocyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Monocyclic monoterpenoid - Cyclopropanecarboxylic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. |
From ClassyFire