9-Decenoic acid
PubChem CID: 61743
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| Compound Synonyms | 9-Decenoic acid, dec-9-enoic acid, 14436-32-9, Caproleic acid, 9-decylenic acid, FEMA No. 3660, UNII-U2E27P3TGK, U2E27P3TGK, Delta(9)-decenoic acid, 9Z-DECENOIC ACID, EINECS 238-410-9, C10:1n-1, MFCD00036663, 9-DECENOIC ACID [FHFI], CHEBI:32381, FEMA 3660, DTXSID30162685, Dec9enoic acid, SCHEMBL94016, DTXCID9085176, CH2=CH-(CH2)7-COOH, 9-Decenoic acid, >=95%, FG, 9-Decenoic acid, analytical standard, LMFA01030033, STL301782, AKOS006222510, FD45004, FS-3942, SY050322, DB-042730, CS-0217815, D1932, NS00021660, EN300-86170, N12000, Q27114910, 238-410-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Unsaturated fatty acids |
| Deep Smiles | C=CCCCCCCCC=O)O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Minor constituent of milk fatsand is also detected in beer, wine, clams, Parmesan cheese and snails. Flavouring agent. 9-Decenoic acid is found in alcoholic beverages, milk and milk products, and mollusks. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dec-9-enoic acid |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Inchi Key | KHAVLLBUVKBTBG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| State | Liquid |
| Synonyms | 9-Decenoate, 9-decylenic acid, Caproleic acid, dec-9-enoic acid, delta(9)-Decenoate, Delta(9)-decenoic acid, FEMA 3660, δ(9)-decenoate, δ(9)-decenoic acid, Delta(9)-Decenoic acid, Caproleate, Δ(9)-decenoate, Δ(9)-decenoic acid, 9-Decylenic acid, Dec-9-enoic acid, 9-Decenoic acid, 9-decenoic acid, caproleic acid |
| Substituent Name | Medium-chain fatty acid, Unsaturated fatty acid, Straight chain fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(=O)O |
| Compound Name | 9-Decenoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12) |
| Smiles | C=CCCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Macrosperma (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.960277