(Z)-4-HYDROXY-6-DODECENOIC ACID LACTONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | (Z)-4-HYDROXY-6-DODECENOIC ACID LACTONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 18679-18-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5352428 |
| IUPAC Name | 5-[(Z)-oct-2-enyl]oxolan-2-one |
| InChI | InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6- |
| InChI Key | QFXOXDSHNXAFEY-SREVYHEPSA-N |
| Canonical SMILES | CCCCCC=CCC1CCC(=O)O1 |
| Molecular Formula | C12H20O2 |
| Wikipedia | (6Z)-4-hydroxy-6-dodecenoic acid 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 S A A A A A A 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 E A A A g A A B I A A Q A C A A A E w A A I A A O K S 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 | 26.3 |
| Monoisotopic Mass | 196.146 |
| Exact Mass | 196.146 |
| XLogP3 | None |
| XLogP3-AA | 3.6 |
| 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 | 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+ | 0.9831 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7469 |
| P-glycoprotein Substrate | Non-substrate | 0.6452 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7940 |
| Non-inhibitor | 0.7326 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8228 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.6778 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7788 |
| CYP450 2D6 Substrate | Non-substrate | 0.8534 |
| CYP450 3A4 Substrate | Non-substrate | 0.5929 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5125 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8836 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9379 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5777 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8843 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8103 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7502 |
| Non-inhibitor | 0.9177 | |
| AMES Toxicity | Non AMES toxic | 0.9672 |
| Carcinogens | Non-carcinogens | 0.8653 |
| Fish Toxicity | High FHMT | 0.9040 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9931 |
| Honey Bee Toxicity | High HBT | 0.7794 |
| Biodegradation | Ready biodegradable | 0.7021 |
| Acute Oral Toxicity | III | 0.5757 |
| Carcinogenicity (Three-class) | Non-required | 0.6308 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5137 | LogS |
| Caco-2 Permeability | 1.2038 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4598 | LD50, mol/kg |
| Fish Toxicity | 0.8982 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6254 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactones |
| Subclass | Gamma butyrolactones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Gamma butyrolactones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Gamma butyrolactone - Tetrahydrofuran - 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 gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
From ClassyFire