4-[(7,8-Dihydro-8,8-dimethyl-5-(1,1-dimethylethyl)naphth-3-yl)ethynyl]benzoic acid
Basic information
- Standard SMILES
CC(C)(C)C1=CCC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21- InChIKey
KAHMRXZPSDDMJQ-UHFFFAOYSA-N- Molecular formula
- C25H26O2
- Average molar mass
- 358.5 g/mol
- Monoisotopic mass
- 358.19328007
Names & identifiers
- Preferred name
- 4-[(7,8-Dihydro-8,8-dimethyl-5-(1,1-dimethylethyl)naphth-3-yl)ethynyl]benzoic acid
- IUPAC
- 4-[2-(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)ethynyl]benzoic acid
Names & synonyms
SCHEMBL7637413KAHMRXZPSDDMJQ-UHFFFAOYSA-N4-[(7,8-dihydro-8,8-dimethyl-5-(1,1-dimethylethyl)naphth-3-yl)ethynyl]benzoic acid
Database identifiers
- PubChem CID
- 18314596
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 655
Related reactions
26 records
Compound notes
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