3-Methylvaleric acid
PubChem CID: 7755
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Methylvaleric acid, 3-METHYLPENTANOIC ACID, 105-43-1, Pentanoic acid, 3-methyl-, 3-methyl valeric acid, 3-methyl-pentanoic acid, dl-3-methylvaleric acid, 3-Methyl-n-valeric acid, Valeric acid, 3-methyl-, beta-Methylvaleric acid, sec-BUTYLACETIC ACID, 3-Methyl-n-pentanoic acid, (+/-)-3-Methylvaleric acid, Butylacetic acid, sec-, 3-Methyl pentanoic acid, 2-Methylbutane-1-carboxylic acid, UNII-85FS4Y39LJ, 3-ethylbutanoic acid, FEMA No. 3437, 85FS4Y39LJ, 3-methyl-valeric acid, EINECS 203-297-7, .beta.-Methylvaleric acid, FEMA 3437, 10347-93-0, CHEBI:166883, DTXSID20861716, 3-METHYLPENTANOIC ACID [FHFI], VALERIC ACID, .BETA.-METHYL-, (+/-)-3-METHYLPENTANOIC ACID, (S)-(+)-3-Methylpentanoic acid, 3-METHYLPENTANOIC ACID, (+/-)-, 3-MethylvalericAcid, 3-methyl valerate, MFCD00002729, (A+-)-3-methylpentanoate, 3-Methylpentanoic-d11 acid, SCHEMBL50835, Racemic 3-methylpentanoic acid, CHEMBL1789215, DTXCID60810602, VALERIC ACID, BETA-METHYL-, 3-Methylvaleric acid, 97% (GC), AAA10543, LMFA01020075, s6089, 3-Methylpentanoic acid, >=98%, FG, 3-Methylpentanoic acid, ~95% (GC), AKOS009156837, CS-W011229, HY-W010513, SB44943, SB45027, AS-38068, PD124070, SY007038, M0569, NS00041200, EN300-155974, Q27269640, F2191-0121, Z352782882 |
|---|---|
| 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 | CCCC))CC=O)O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 78.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylpentanoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGIDLTISMCAULB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.052 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.987 |
| Synonyms | 3-Methyl-pentanoic acid, 3-Methyl-valeric acid, 2-Methylbutane-1-carboxylic acid, 3-Ethylbutanoic acid, 3-Methyl-N-valeric acid, beta-Methylvaleric acid, 2-Methylbutane-1-carboxylate, 3-Ethylbutanoate, 3-Methyl-N-valerate, 3-Methyl-pentanoate, b-Methylvalerate, b-Methylvaleric acid, beta-Methylvalerate, Β-methylvalerate, Β-methylvaleric acid, 3-Methylpentanoate, 3-Methylvalerate, (+/-)-3-methylvaleric acid, 3-Methyl pentanoic acid, 3-Methyl-N-pentanoic acid, 3-Methylvaleric acid, FEMA 3437, Sec-butylacetic acid, 3-Methyl valerate, (±)-3-methylpentanoate, 3-methyl valeric acid, 3-methylpentanoic acid, 3-methylvaleric acid, beta-methyl-valeric-acid |
| Substituent Name | Methyl-branched fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 3-Methylvaleric acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -1.3701919999999999 |
| Inchi | InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| Smiles | CCC(C)CC(=O)O |
| Nring | 0.0 |
| 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 Angelica Glauca (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644014 - 2. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Isodon Rugosus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644014 - 4. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700079