Basic information
- Standard SMILES
COC(=O)CCCC#CC(O)c1ccccc1Cc1ccccc1- InChIKey
PLNWFAXHJQQWON-UHFFFAOYSA-N- Molecular formula
- C21H22O3
- Average molar mass
- 322.4 g/mol
Names & identifiers
- Preferred name
- Methyl 7-hydroxy-7-[2-(phenylmethyl)phenyl]-5-heptynoate
- IUPAC
- methyl 7-(2-benzylphenyl)-7-hydroxyhept-5-ynoate
Names & synonyms
SCHEMBL10908903PLNWFAXHJQQWON-UHFFFAOYSA-NMethyl 7-hydroxy-7-[2-(phenylmethyl)phenyl]-5-heptynoate
Database identifiers
- PubChem CID
- 13746901
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 438
Related reactions
3 records
Compound notes
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