(E)-2-HEPTENOIC ACID
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | (E)-2-HEPTENOIC ACID |
| FEMA Number | 3920 |
| CAS Reg.No.(or other ID) | 10352-88-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5282709 |
| IUPAC Name | (E)-hept-2-enoic acid |
| InChI | InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+ |
| InChI Key | YURNCBVQZBJDAJ-AATRIKPKSA-N |
| Canonical SMILES | CCCCC=CC(=O)O |
| Molecular Formula | C7H12O2 |
| Wikipedia | 2-heptenoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.171 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 106.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A A A A A A A A A A A A A A A A A G g A A C A A A C A C A g A A C C A A A A g 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 A Q A A E A A A g A A I E Y 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 | 37.3 |
| Monoisotopic Mass | 128.084 |
| Exact Mass | 128.084 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9714 |
| Human Intestinal Absorption | HIA+ | 0.9916 |
| Caco-2 Permeability | Caco2+ | 0.7853 |
| P-glycoprotein Substrate | Non-substrate | 0.6942 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9759 |
| Non-inhibitor | 0.9169 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9213 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.6170 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6967 |
| CYP450 2D6 Substrate | Non-substrate | 0.9142 |
| CYP450 3A4 Substrate | Non-substrate | 0.7229 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5250 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8920 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9447 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9203 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9673 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9151 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9416 |
| Non-inhibitor | 0.9788 | |
| AMES Toxicity | Non AMES toxic | 0.8187 |
| Carcinogens | Carcinogens | 0.5327 |
| Fish Toxicity | High FHMT | 0.9164 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9569 |
| Honey Bee Toxicity | High HBT | 0.7671 |
| Biodegradation | Ready biodegradable | 0.8412 |
| Acute Oral Toxicity | III | 0.8914 |
| Carcinogenicity (Three-class) | Non-required | 0.6717 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6839 | LogS |
| Caco-2 Permeability | 1.5325 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0547 | LD50, mol/kg |
| Fish Toxicity | 1.6116 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1386 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Medium-chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain fatty acid - Unsaturated fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
From ClassyFire