4-Phenylbutanoate | SBID = 1707 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| 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): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C10H11O2- | ||
| M / g/mol: | 163.19314 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: aromatic, anion, typical guest
- Name: 4-Phenylbutanoate
- Preferred Abbreviation: 4-Phenylbutanoate
- IUPAC Name:
- CAS:
- CID: -673
- InChiKey: OBKXEAXTFZPCHS-UHFFFAOYSA-M
- InChi: InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/p-1
- CanoSmiles: [O-]C(=O)CCCc1ccccc1
- IsoSmiles: [O-]C(CCCC1=CC=CC=C1)=O
