4-Ethylbenzoic acid | SBID = 512 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 2.9 | ||
| 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: | 123.8 | ||
| Sum Formula: | C9H10O2 | ||
| M / g/mol: | 150.17 | ||
| Complexity: | 135.0 | ||
| Number of Conformers: | 5.0 |
Identifiers
- Tags: typical guest
- Name: 4-Ethylbenzoic acid
- Preferred Abbreviation: 4-Ethylbenzoic acid
- IUPAC Name: 4-ethylbenzoic acid
- CAS: 619-64-7
- CID: 12086
- InChiKey: ZQVKTHRQIXSMGY-UHFFFAOYSA-N
- InChi: InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
- CanoSmiles: CCC1=CC=C(C=C1)C(=O)O
- IsoSmiles: CCC1=CC=C(C=C1)C(=O)O
