2-phenylpropanedioic acid | SBID = 2536 | Compound |
Structure
Molecular Properties
| Interactions: | 4 | ||
| PubChem TPSA/Å2: | 74.6 | ||
| Ertl TPSA/Å2: | 74.6 | ||
| Hydrophilicity (PubChem XLogP): | 1.2 | ||
| Hydrophilicity (Cheng XLogP3): | 3.27 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 136.6 | ||
| Sum Formula: | C9H8O4 | ||
| M / g/mol: | 180.16 | ||
| Complexity: | 192.0 | ||
| Number of Conformers: | 8.0 |
Identifiers
- Tags:
- Name: 2-phenylpropanedioic acid
- Preferred Abbreviation: Phenylmalonic acid
- IUPAC Name: 2-phenylpropanedioic acid
- CAS:
- CID: 75791
- InChiKey: WWYDYZMNFQIYPT-UHFFFAOYSA-N
- InChi: InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
- CanoSmiles: C1=CC=C(C=C1)C(C(=O)O)C(=O)O
- IsoSmiles: C1=CC=C(C=C1)C(C(=O)O)C(=O)O
