(S)-2-Methylpentanoic Acid
PubChem CID: 642231
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| Compound Synonyms | (S)-2-Methylvaleric Acid, 1187-82-2, (S)-2-Methylpentanoic Acid, (S)-(+)-2-Methylvaleric Acid, (2S)-2-methylpentanoic acid, Pentanoic acid, 2-methyl-, (S)-, 2-Methylpentanoic acid, (S)-, (S)-(+)-2-Methylpentanoic Acid, Pentanoic acid, 2-methyl-, (2S)-, 52739CH9WO, 3-Methyl-5-pentyl-2-furanundecanal, (r)-2-methyl-pentanoic acid, UNII-52739CH9WO, starbld0000520, SCHEMBL5747303, AKOS027322104, DB-258191, CS-0442134, Q27260971 |
|---|---|
| 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 | (2S)-2-methylpentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C6H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVBFMEVBMNZIBR-YFKPBYRVSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.059 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.042 |
| Compound Name | (S)-2-Methylpentanoic 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 | -1.496192 |
| Inchi | InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1 |
| Smiles | CCC[C@H](C)C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Confusa (Plant) Rel Props:Source_db:cmaup_ingredients