1-Adamantanecarboxylic acid | SBID = 297 | Compound |
Structure
Molecular Properties
| Interactions: | 36 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 2.6 | ||
| 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: | 132.5 | ||
| Sum Formula: | C11H16O2 | ||
| M / g/mol: | 180.247 | ||
| Complexity: | 216.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: typical guest
- Name: 1-Adamantanecarboxylic acid
- Preferred Abbreviation: 1-carboxyadamantane
- IUPAC Name: adamantane-1-carboxylic acid
- CAS: 828-51-3
- CID: 13235
- InChiKey: JIMXXGFJRDUSRO-UHFFFAOYSA-N
- InChi: InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
- CanoSmiles: C1C2CC3CC1CC(C2)(C3)C(=O)O
- IsoSmiles: C1C2CC3CC1CC(C2)(C3)C(=O)O
