5-hexynoic acid | SBID = 1034 | Compound |
Structure
Molecular Properties
| Interactions: | 4 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 0.7 | ||
| 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: | 95.5 | ||
| Sum Formula: | C6H8O2 | ||
| M / g/mol: | 112.13 | ||
| Complexity: | 118.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: anion, typical guest, charged
- Name: 5-hexynoic acid
- Preferred Abbreviation: 5-Hexynoic acid
- IUPAC Name: hex-5-ynoic acid
- CAS: 53293-00-8
- CID: 143036
- InChiKey: VPFMEXRVUOPYRG-UHFFFAOYSA-N
- InChi: InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)
- CanoSmiles: C#CCCCC(=O)O
- IsoSmiles: C#CCCCC(=O)O
