4-Methylpentanoic acid | SBID = 1118 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.4 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 98.4 | ||
| Sum Formula: | C6H12O2 | ||
| M / g/mol: | 116.16 | ||
| Complexity: | 76.0 | ||
| Number of Conformers: | 4.0 |
Identifiers
- Tags: typical guest
- Name: 4-Methylpentanoic acid
- Preferred Abbreviation: 4-Methylpentanoic acid
- IUPAC Name: 4-methylpentanoic acid
- CAS: 646-07-1
- CID: 12587
- InChiKey: FGKJLKRYENPLQH-UHFFFAOYSA-N
- InChi: InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
- CanoSmiles: CC(C)CCC(=O)O
- IsoSmiles: CC(C)CCC(=O)O
