3-Phenylbutanoic acid | SBID = 205 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 2.2 | ||
| 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): | 1.0 | ||
| 3D Volume/Å3: | 135.7 | ||
| Sum Formula: | C10H12O2 | ||
| M / g/mol: | 164.204 | ||
| Complexity: | 148.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: aromatic, typical guest
- Name: 3-Phenylbutanoic acid
- Preferred Abbreviation: 3-Phenylbutanoic acid
- IUPAC Name: 3-phenylbutanoic acid
- CAS: 4593-90-2
- CID: 20724
- InChiKey: ZZEWMYILWXCRHZ-UHFFFAOYSA-N
- InChi: InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
- CanoSmiles: CC(CC(=O)O)C1=CC=CC=C1
- IsoSmiles: CC(CC(=O)O)C1=CC=CC=C1
