Trans-2-hexenoic acid | SBID = 1115 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.6 | ||
| 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): | 1.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 97.1 | ||
| Sum Formula: | C6H10O2 | ||
| M / g/mol: | 114.14 | ||
| Complexity: | 94.0 | ||
| Number of Conformers: | 7.0 |
Identifiers
- Tags: typical guest
- Name: Trans-2-hexenoic acid
- Preferred Abbreviation: trans-2-Hexenoic acid
- IUPAC Name: (E)-hex-2-enoic acid
- CAS: 1191-04-4
- CID: 5282707
- InChiKey: NIONDZDPPYHYKY-SNAWJCMRSA-N
- InChi: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
- CanoSmiles: CCCC=CC(=O)O
- IsoSmiles: CCC/C=C/C(=O)O
