Basic information
- Standard SMILES
CC1(C)CCC(O)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21- InChIKey
PKZUBJWXZSRQFR-UHFFFAOYSA-N- Molecular formula
- C21H20O3
- Average molar mass
- 320.4 g/mol
Names & identifiers
- Preferred name
- 4-[(5,6,7,8-Tetrahydro-5-hydroxy-8,8-dimethylnaphth-2-yl)ethynyl]benzoic acid
- IUPAC
- 4-[2-(5-hydroxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)ethynyl]benzoic acid
Names & synonyms
SCHEMBL5737254PKZUBJWXZSRQFR-UHFFFAOYSA-N4-[(5,6,7,8-tetrahydro-5-hydroxy-8,8-dimethylnaphth-2-yl)ethynyl]benzoic acid
Database identifiers
- PubChem CID
- 18314591
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 530
Related reactions
9 records
Compound notes
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