(S)-3-methyl-pentanoic acid
PubChem CID: 642230
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| Compound Synonyms | 1730-92-3, (S)-3-Methyl-pentanoic acid, (S)-3-Methylpentanoic acid, (3S)-3-methylpentanoic acid, (S)-3-Methylvaleric Acid, (S)-(+)-3-Methylpentanoic acid, MFCD02262177, DTXSID20348996, 3methyl_pentanoic_acid, (S)-3-MethylvalericAcid, SCHEMBL3649498, (S)-2-methylbutylcarboxylic acid, DTXCID10300068, IGIDLTISMCAULB-YFKPBYRVSA-N, AKOS006280260, AKOS015994988, CS-W002937, (S)-3-methyl-pentanoic acid, AldrichCPR, AS-38067, DB-007995, M33042, 805-009-0 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 78.6 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-methylpentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C6H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGIDLTISMCAULB-YFKPBYRVSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.761 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.801 |
| Compound Name | (S)-3-methyl-pentanoic acid |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3701919999999999 |
| Inchi | InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1 |
| Smiles | CC[C@H](C)CC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients