Basic information
- Standard SMILES
CC(C)(C)c1ccc(C(=O)/C=C/C(=O)O)cc1- InChIKey
APBQKTQKFFYBES-CMDGGOBGSA-N- Molecular formula
- C14H16O3
- Average molar mass
- 232.27 g/mol
- Monoisotopic mass
- 232.10994437
Names & identifiers
- Preferred name
- 3-(4-tert-Butylbenzoyl)acrylic acid
- IUPAC
- (E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoic acid
Names & synonyms
3-(4-tert-Butylbenzoyl)acrylic acid(E)-4-(4-(tert-Butyl)phenyl)-4-oxobut-2-enoic acid(2E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoic acidMFCD0017155629685-73-24-(4-(tert-Butyl)phenyl)-4-oxobut-2-enoic acid(E)-4-(4-tert-butylphenyl)-4-oxobut-2-enoic acid(2E)-4-[4-(tert-butyl)phenyl]-4-oxobut-2-enoic acidCHEMBL1806597SCHEMBL11192835DTXSID209021532-butenoic acid, 4-[4-(1,1-dimethylethyl)phenyl]-4-oxo-, (2E)-
Show more names
SBB061838AKOS005203319CCG-252179HH-0056FB169193MS-10597(E)-3-[4-(tert-Butyl)benzoyl]acrylic acidCS-0458429
Database identifiers
- PubChem CID
- 640302
- DTXSID
DTXSID20902153- ChEMBL
CHEMBL1806597- Nikkaji
- J1.394.199H、J2.821.576B
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 315
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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