8-Methylnonanoic acid
PubChem CID: 111470
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 8-Methylnonanoic acid, 5963-14-4, Isodecanoic acid, isocapric acid, 26403-17-8, 8-methyl-nonanoic acid, Nonanoic acid, 8-methyl-, MFCD00044086, LW5786QCKT, YL95S7AP4Z, UNII-LW5786QCKT, Versatic acid, EINECS 247-673-9, LMFA01020247, CEKANOIC ACID, 8-methyl Nonanoic Acid, AI3-05976, CEKANOIC C10 ACID, UNII-YL95S7AP4Z, SCHEMBL633844, DTXSID1067207, CHEBI:176811, AKOS016845711, AT35562, HY-W127524, PD020798, CS-0185751, NS00021087, EN300-7366555, Q27283214 |
|---|---|
| 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 | Branched fatty acids |
| Deep Smiles | CCCCCCCCC=O)O))))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Isocapric acid, also known as isocaprate, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Thus, isocapric acid is considered to be a fatty acid lipid molecule. Isocapric acid is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Isocapric acid can be found in soy bean, which makes isocapric acid a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 119.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-methylnonanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Inchi Key | OAOABCKPVCUNKO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | isocapric acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 8-Methylnonanoic acid |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H20O2/c1-9(2)7-5-3-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12) |
| Smiles | CC(C)CCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Cymbopogon Nardus (Plant) Rel Props:Reference:ISBN:9788172362140 - 2. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all