2,2-dimethyl-4-pentenoic acid | SBID = 1119 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.8 | ||
| 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: | 108.3 | ||
| Sum Formula: | C7H12O2 | ||
| M / g/mol: | 128.17 | ||
| Complexity: | 125.0 | ||
| Number of Conformers: | 9.0 |
Identifiers
- Tags: typical guest
- Name: 2,2-dimethyl-4-pentenoic acid
- Preferred Abbreviation: 2,2-dimethyl-4-pentenoic acid
- IUPAC Name: 2,2-dimethylpent-4-enoic acid
- CAS: 16386-93-9
- CID: 140065
- InChiKey: BGUAPYRHJPWVEM-UHFFFAOYSA-N
- InChi: InChI=1S/C7H12O2/c1-4-5-7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)
- CanoSmiles: CC(C)(CC=C)C(=O)O
- IsoSmiles: CC(C)(CC=C)C(=O)O
