Basic information
- Standard SMILES
CC1(C)CCC(=O)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21- InChIKey
SXKBXIQTBJQJHN-UHFFFAOYSA-N- Molecular formula
- C21H18O3
- Average molar mass
- 318.4 g/mol
Names & identifiers
- Preferred name
- 4-((5,6,7,8-Tetrahydro-8,8-dimethyl-5-oxonaphth-2-yl)ethynyl]benzoic acid
- IUPAC
- 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
Names & synonyms
4-((5,6,7,8-tetrahydro-8,8-dimethyl-5-oxonaphth-2-yl)ethynyl]benzoic acid4-[(5,6,7,8-tetrahydro-8,8-dimethyl-5-oxonaphth-2-yl)ethynyl]benzoic acidSCHEMBL7642401SXKBXIQTBJQJHN-UHFFFAOYSA-N4- [(5,6,7,8-tetrahydro-8,8-dimethyl-5-oxonaphth-2-yl ) ethynyl]benzoic acid4- [(5,6,7,8-tetrahydro-8,8-dimethyl-5-oxonaphth-2-yl) ethynyl]benzoic acid4- [(5,6,7,8-tetrahydro-8,8-dimethyl-5-oxonaphth-2-yl)ethynyl]benzoic acid4-[(5,6,7,8-tetrahydro-8,8-dimethyl-5-oxonaphth-2-yl) ethynyl]benzoic acid
Database identifiers
- PubChem CID
- 15345547
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 568
Related reactions
53 records
Compound notes
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