3-Methyl-4-[4-(1-methylethyl)phenyl]-3-buten-2-one

HCID 95614

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Basic information

CAS: 3488-53-7
Standard SMILES: CC(=O)C(C)=Cc1ccc(C(C)C)cc1
InChIKey: WBHFPFIOLVKAIH-UHFFFAOYSA-N
Molecular formula: C14H18O
Average molar mass: 202.29 g/mol
Monoisotopic mass: 202.13576519

Names & identifiers

Preferred name: 3-Methyl-4-[4-(1-methylethyl)phenyl]-3-buten-2-one
IUPAC: 3-methyl-4-(4-propan-2-ylphenyl)but-3-en-2-one

Names & synonyms

3488-53-7SCHEMBL9609505WBHFPFIOLVKAIH-UHFFFAOYSA-NDTXSID001226562NS000502303-methyl-4-[4-(propan-2-yl)phenyl]but-3-en-2-one3-Methyl-4-[4-(1-methylethyl)phenyl]-3-buten-2-one

Database identifiers

CAS: 3488-53-7
PubChem CID: 95614
DTXSID: DTXSID001226562
EC Number: 222-481-8

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 242

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