3-(4-Octadecyl)benzoylacrylic acid
Basic information
- CAS
133800-88-1- Standard SMILES
CCCCCCCCCCCCCCC(CCC)c1cccc(C(=O)/C=C/C(=O)O)c1- InChIKey
OLTDVZPGSDCOGR-QURGRASLSA-N- Molecular formula
- C28H44O3
- Average molar mass
- 428.6 g/mol
- Monoisotopic mass
- 428.32904526
Overview
phospholipase A2 antagonist; RN from Toxlit
Names & identifiers
- Preferred name
- 3-(4-Octadecyl)benzoylacrylic acid
- IUPAC
- (E)-4-(3-octadecan-4-ylphenyl)-4-oxobut-2-enoic acid
- English name
- 3-(4-octadecyl)benzoylacrylic acid
- Molecular formula
- C28H44O3
- Molecular weight
- 428.65
Names & synonyms
3-Obaa133800-88-13-(4-Octadecyl)benzoylacrylic acid3-(4-octadecylbenzoyl)acrylic acidRefChem:924874-(4-octadecylphenyl)-4-oxobutenoic acid(E)-4-(3-octadecan-4-ylphenyl)-4-oxobut-2-enoic acid4-Oxo-4-(3-(1-propylpentadecyl)phenyl)-2-butenoic acidOBBADTXSID901365290CHEMBL260288SCHEMBL16226582
Show more names
2-Butenoic acid, 4-oxo-4-[3-(1-propylpentadecyl)phenyl]-
4-(3-(octadecan-4-yl)phenyl)-4-oxobut-2-enoic acid2-Butenoic acid, 4-oxo-4-(3-(1-propylpentadecyl)phenyl)-
Database identifiers
- CAS
133800-88-1- PubChem CID
- 6439367
- DTXSID
DTXSID901365290- ChEMBL
CHEMBL260288
Properties
Computed structural properties
- XLogP
- 10.6
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 19
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 496
Chemistry & industry
Applications
DescriptionOBBA is a phospholipase A2 antagonist.
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Compound notes
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