Basic information
- Standard SMILES
O=C(O)c1ccc(C#Cc2ccc(OCC(O)CO)cc2)cc1- InChIKey
VDUCKNQLXZPVRS-UHFFFAOYSA-N- Molecular formula
- C18H16O5
- Average molar mass
- 312.3 g/mol
Names & identifiers
- Preferred name
- 4-{[4-(2,3-Dihydroxypropoxy)phenyl]ethynyl}benzoic acid
- IUPAC
- 4-[2-[4-(2,3-dihydroxypropoxy)phenyl]ethynyl]benzoic acid
Names & synonyms
SCHEMBL14714485VDUCKNQLXZPVRS-UHFFFAOYSA-N4-{[4-(2,3-dihydroxypropoxy)phenyl]ethynyl}benzoic acid
Database identifiers
- PubChem CID
- 71268145
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 433
Related reactions
2 records
Compound notes
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