2-Methylvaleric acid
PubChem CID: 7341
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Methylpentanoic acid, 2-METHYLVALERIC ACID, 97-61-0, Pentanoic acid, 2-methyl-, 2-Pentanecarboxylic acid, Methylpropylacetic acid, Valeric acid, 2-methyl-, alpha-Methylvaleric acid, 2-methyl valeric acid, 2-methyl-pentanoic acid, FEMA No. 2754, Kyselina 2-methylvalerova, 2-Methyl-n-valeric acid, Kyselina 2-methylvalerova [Czech], NSC 8406, 22160-39-0, EINECS 202-594-9, BRN 1720655, DTXSID9021633, AI3-26042, 26A19CG6J9, NSC-8406, .alpha.-Methylvaleric acid, DTXCID401633, FEMA 2754, DL-2-METHYLPENTANOIC ACID, CHEBI:167644, EC 202-594-9, 4-02-00-00942 (Beilstein Handbook Reference), 2-METHYLVALERIC ACID [FHFI], 2-METHYLPENTANOIC ACID [FCC], (+-)-2-METHYLPENTANOIC ACID, VALPROIC ACID IMPURITY L [EP IMPURITY], (2RS)-2-Methylpentanoic Acid, Pentanoic acid, methyl-, VALPROIC ACID IMPURITY L (EP IMPURITY), 2-METHYLVALERICACID, UNII-26A19CG6J9, 27936-41-0, (+)-2-Methylpentanoic Acid, (+)-2-Methylvaleric Acid, (S)-(+)-2-Methylpentanoic Acid, (S)-(+)-2-Methylvaleric Acid, (S)-2-Methylpentanoic Acid, MFCD00002671, 2Methylpentanoic acid, alphaMethylvaleric acid, 2Pentanecarboxylic acid, Valeric acid, 2methyl, Kyselina 2methylvalerova, 2-methyl pentanoic acid, Pentanoic acid, 2methyl, (2S)-2-methylpentanoate, n-C3H7CH(CH3)COOH, racemic 2-methylvaleric acid, 2-Methylvaleric acid, 98%, SCHEMBL148477, (+/-)-2-Methylvaleric acid, (+/-)-2-methylpentanoic acid, CHEMBL1204680, WLN: QVY3 & 1, NSC8406, Tox21_200935, LMFA01020074, s3314, AKOS000120958, AKOS016843863, CS-W011232, FM01022, HY-W010516, SB47595, CAS-97-61-0, NCGC00248880-01, NCGC00258489-01, LS-13176, PD144384, 2-Methylpentanoic acid, >=98%, FCC, FG, M0610, NS00008520, EN300-20163, D78086, Q27254086, Z104477112, 202-594-9, 684-233-9 |
|---|---|
| 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 | CCC=O)O))CCC |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Description | 2-Methylpentanoic acid is a member of the class of compounds known as methyl-branched fatty acids. Methyl-branched fatty acids are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Thus, 2-methyl valeric acid is considered to be a fatty acid lipid molecule. 2-methyl valeric acid is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-Methylpentanoic acid is a cheese and sour tasting compound found in pepper (spice), which makes 2-methylpentanoic acid a potential biomarker for the consumption of this food product. Methyl pentanoate, commonly known as methyl valerate, is the methyl ester of pentanoic acid (valeric acid) with a fruity odor . |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 78.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpentanoic acid |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O2 |
| Inchi Key | OVBFMEVBMNZIBR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-Methylpentanoic acid, 2-Methylvaleric acid, 2-Pentanecarboxylic acid, alpha-Methylvaleric acid, FEMA 2754, Methylpropylacetic acid, Pentanoic acid, 2-methyl-, Valeric acid, 2-methyl-, 2-Methyl-N-valeric acid, 2-Methyl-N-valerate, 2-Pentanecarboxylate, a-Methylvalerate, a-Methylvaleric acid, alpha-Methylvalerate, Α-methylvalerate, Α-methylvaleric acid, Methylpropylacetate, (±)-2-methylpentanoate, 2-Methylvalerate, (+/-)-2-methylvaleric acid, 2-Methyl valerate, 2-Methylpentanoate, 2-methylpentanoic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 2-Methylvaleric 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| Smiles | CCCC(C)C(=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 Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all