5-HYDROXY-2-DODECENOIC ACID LACTONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 5-HYDROXY-2-DODECENOIC ACID LACTONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 16400-72-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61834 |
| IUPAC Name | 2-heptyl-2,3-dihydropyran-6-one |
| InChI | InChI=1S/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h7,10-11H,2-6,8-9H2,1H3 |
| InChI Key | XPTXKXKPWKNYKB-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCC1CC=CC(=O)O1 |
| Molecular Formula | C12H20O2 |
| Wikipedia | 5-hydroxy-2-dodecenoic acid δ-lactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 196.29 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 197.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M 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 C B S g g A I C C A A A B A C I A C D S C A A A A A A g A A A I C A A A A E g A B A I A I Q A C E A A E w A A I I Y O A w K 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 | 26.3 |
| Monoisotopic Mass | 196.146 |
| Exact Mass | 196.146 |
| XLogP3 | None |
| XLogP3-AA | 4.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9692 |
| Human Intestinal Absorption | HIA+ | 0.9966 |
| Caco-2 Permeability | Caco2+ | 0.8179 |
| P-glycoprotein Substrate | Non-substrate | 0.5747 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8028 |
| Non-inhibitor | 0.8661 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8321 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.7488 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7945 |
| CYP450 2D6 Substrate | Non-substrate | 0.8463 |
| CYP450 3A4 Substrate | Non-substrate | 0.6086 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5693 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9160 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9352 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6152 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8765 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8629 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6982 |
| Non-inhibitor | 0.9212 | |
| AMES Toxicity | Non AMES toxic | 0.9434 |
| Carcinogens | Non-carcinogens | 0.9000 |
| Fish Toxicity | High FHMT | 0.7713 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9936 |
| Honey Bee Toxicity | High HBT | 0.7405 |
| Biodegradation | Ready biodegradable | 0.5795 |
| Acute Oral Toxicity | III | 0.7391 |
| Carcinogenicity (Three-class) | Non-required | 0.6326 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6980 | LogS |
| Caco-2 Permeability | 1.3958 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6170 | LD50, mol/kg |
| Fish Toxicity | 1.1371 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5766 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrans |
| Subclass | Pyranones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dihydropyranones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Dihydropyranone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dihydropyranones. These are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. |
From ClassyFire