4-(2,6,6-Trimethylcyclohexenyl)-2-methylbutanal
General Information
| Chemical name | 4-(2,6,6-Trimethylcyclohexenyl)-2-methylbutanal |
| CAS number | 73398-85-3 |
| Flavouring type | substances |
| FL No. | 05.183 |
| 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 | 175482 |
| IUPAC Name | 2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal |
| InChI | InChI=1S/C14H24O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h6,10-11,13H,5,7-9H2,1-4H3 |
| InChI Key | VDBFZEMBBKEKPI-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCCC(C1CCC(C)C=O)(C)C |
| Molecular Formula | C14H24O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 208.345 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 250.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 g A A A A A A A A A A A A A A A A G g A A A A A A D w C g g A I C A A A A A A C I A i h S g A A A A A A g A A A A C A E A A A g A A B I A A Q A A A A A A g A A I A A M I i M C P 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 A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 208.183 |
| Exact Mass | 208.183 |
| XLogP3 | None |
| XLogP3-AA | 3.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| 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+ | 0.9748 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2+ | 0.7522 |
| P-glycoprotein Substrate | Substrate | 0.5136 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6829 |
| Inhibitor | 0.6710 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8009 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4010 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8381 |
| CYP450 2D6 Substrate | Non-substrate | 0.8677 |
| CYP450 3A4 Substrate | Substrate | 0.5694 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7932 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8778 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9579 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8973 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9349 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6541 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8254 |
| Non-inhibitor | 0.8636 | |
| AMES Toxicity | Non AMES toxic | 0.9093 |
| Carcinogens | Non-carcinogens | 0.7050 |
| Fish Toxicity | High FHMT | 0.9859 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9996 |
| Honey Bee Toxicity | High HBT | 0.8098 |
| Biodegradation | Not ready biodegradable | 0.8284 |
| Acute Oral Toxicity | III | 0.6287 |
| Carcinogenicity (Three-class) | Non-required | 0.5553 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5147 | LogS |
| Caco-2 Permeability | 1.7445 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6829 | LD50, mol/kg |
| Fish Toxicity | -0.6681 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1332 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organic oxides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic oxides |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. |
From ClassyFire