3-phenylbutanoate | SBID = 1706 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 40.1 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 2.8 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | -1.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| 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: | 135.5 | ||
| Sum Formula: | C10H11O2- | ||
| M / g/mol: | 163.19 | ||
| Complexity: | 142.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: aromatic, anion, typical guest, charged
- Name: 3-phenylbutanoate
- Preferred Abbreviation: 3-phenylbutanoate
- IUPAC Name: 3-phenylbutanoate
- CAS:
- CID: 21868037
- InChiKey: ZZEWMYILWXCRHZ-UHFFFAOYSA-M
- 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)/p-1
- CanoSmiles: CC(CC(=O)[O-])C1=CC=CC=C1
- IsoSmiles: CC(CC(=O)[O-])C1=CC=CC=C1
