Isocaproic acid
PubChem CID: 12587
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| Compound Synonyms | 4-Methylvaleric acid, 4-METHYLPENTANOIC ACID, Isocaproic acid, 646-07-1, Isohexanoic acid, Pentanoic acid, 4-methyl-, Isobutylacetic acid, 4-methyl-pentanoic acid, Valeric acid, 4-methyl-, 4-Methyl-n-valeric acid, 4-METHYL VALERIC ACID, Isohexoic acid, 4,4-Dimethylbutanoic acid, FEMA No. 3463, 3-Methylbutane-1-carboxylic acid, NSC 4126, 4-methyl-Valeric acid, EINECS 211-464-0, MFCD00002803, BRN 1741912, 4G4U8JA28T, CHEBI:74903, AI3-04161, 4-methyl pentanoic acid, NSC-4126, 4-Methylpentanoic acid-1-13C, DTXSID8060951, 4-02-00-00944 (Beilstein Handbook Reference), Isohexanoate, Isohexoate, 4-METHYLPENTANOIC ACID [FCC], 4-METHYLPENTANOIC ACID [FHFI], 4-Methylvalerate, 4-methyl-Valerate, 4-methyl-pentanoate, 4-methyl-n-valerate, ISOBUTYLACETATE, 4,4-Dimethylbutanoate, 4MV, UNII-4G4U8JA28T, iso-caproic acid, 4Methylvaleric acid, 4methylpentanoic acid, 4-Methylvaleric Acid (Isocaproic Acid), Valeric acid, 4methyl, Isocaproic acid, 98%, Pentanoic acid, 4methyl, 4,4-dimethylbutyric acid, bmse000625, 4-Methylpentanoic-d12 acid, 4-METHYLPENTANOICACID, SCHEMBL25603, 4-Methylvaleric acid, 99%, WLN: QV2Y1&1, CHEMBL1230308, DTXCID7044342, Valeric acid, 4-methyl-(8CI), NSC4126, HMS1732H05, REA28757, LMFA01020076, STL168053, AKOS000121502, CS-W016598, DB03993, FM35595, HY-W015882, LS-13180, SY001693, DB-003511, 4-Methylpentanoic acid, >=98%, FCC, FG, M0457, M0750, NS00021311, S6278, EN300-16604, C21399, Q19597905, Z56347204, 211-464-0 |
|---|---|
| Ghose Rule | False |
| 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 | CCCCC=O)O))))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Description | Found in bananas and lime oil Isocaproic acid, a metabolite of 20 alpha-hydroxycholesterol (PMID 14446007) and is an important metabolite in early placentas enabling the convertion from cholesterol to pregnenolone to Dehydroepiandrosterone (DHEA) (PMID 11972299). |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylpentanoic acid |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O2 |
| Inchi Key | FGKJLKRYENPLQH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Synonyms | 3-Methylbutane-1-carboxylic acid, 4-Methyl-N-valerate, 4-Methyl-N-valeric acid, 4-Methyl-pentanoate, 4-Methyl-pentanoic acid, 4-Methyl-valerate, 4-Methyl-valeric acid, 4-Methylpentanoate, 4-Methylvalerate, 4-Methylvaleric acid, 4,4-Dimethylbutanoate, 4,4-Dimethylbutanoic acid, FEMA 3463, Isobutylacetate, Isobutylacetic acid, Isocaproate, Isocaproic acid, Isohexanoate, Isohexanoic acid, Isohexoate, Isohexoic acid, 4-Methylpentanoic acid, Isocaproic acid, sodium salt, 4-Methyl valerate, 4-methyl-pentanoic-acid, isocaproic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Isocaproic acid |
| Kingdom | Organic compounds |
| Exact Mass | 116.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.16 |
| 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/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| Smiles | CC(C)CCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methyl-branched fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cymbopogon Nardus (Plant) Rel Props:Reference:ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279