Hexanoic acid | SBID = 1001 | Compound |
Structure
Molecular Properties
| Interactions: | 5 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.9 | ||
| 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: | 99.3 | ||
| Sum Formula: | C6H12O2 | ||
| M / g/mol: | 116.16 | ||
| Complexity: | 68.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: typical guest
- Name: Hexanoic acid
- Preferred Abbreviation: Hexanoic acid
- IUPAC Name: hexanoic acid
- CAS: 142-62-1
- CID: 8892
- InChiKey: FUZZWVXGSFPDMH-UHFFFAOYSA-N
- InChi: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
- CanoSmiles: CCCCCC(=O)O
- IsoSmiles: CCCCCC(=O)O
