trans-Ferulic acid | SBID = 1414 | Compound |
Structure
Molecular Properties
| Interactions: | 9 | ||
| PubChem TPSA/Å2: | 66.8 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.5 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | 1.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 151.0 | ||
| Sum Formula: | C10H10O4 | ||
| M / g/mol: | 194.18 | ||
| Complexity: | 224.0 | ||
| Number of Conformers: | 4.0 |
Identifiers
- Tags: aromatic, typical guest
- Name: trans-Ferulic acid
- Preferred Abbreviation: Ferulic acid
- IUPAC Name: (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
- CAS: 537-98-4
- CID: 445858
- InChiKey: KSEBMYQBYZTDHS-HWKANZROSA-N
- InChi: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
- CanoSmiles: COC1=C(C=CC(=C1)C=CC(=O)O)O
- IsoSmiles: COC1=C(C=CC(=C1)/C=C/C(=O)O)O
