Basic information
- CAS
7498-60-4- Standard SMILES
CC1CCCC(C)(C)C1(O)C#CC(=O)O- InChIKey
CLECYQRDJATPOF-UHFFFAOYSA-N- Molecular formula
- C12H18O3
- Average molar mass
- 210.27 g/mol
- Monoisotopic mass
- 210.12559443
Names & identifiers
- Preferred name
- 3-(1-Hydroxy-2,2,6-trimethylcyclohexyl)prop-2-ynoic acid
- IUPAC
- 3-(1-hydroxy-2,2,6-trimethylcyclohexyl)prop-2-ynoic acid
Names & synonyms
7498-60-43-(1-hydroxy-2,2,6-trimethylcyclohexyl)prop-2-ynoic acidNSC407559DTXSID203246992-Propynoicacid, 3-(1-hydroxy-2,2,6-trimethylcyclohexyl)-NSC-407559
Database identifiers
- CAS
7498-60-4- PubChem CID
- 348296
- DTXSID
DTXSID20324699
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 331
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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