1-(3,4-Dihydroxyphenyl)-2-ethyl-3-methylbutan-1-one

HCID 49378

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Basic information

CAS: 67114-29-8
Standard SMILES: CCC(C(=O)c1ccc(O)c(O)c1)C(C)C
InChIKey: VPPGKTFYMWNQDC-UHFFFAOYSA-N
Molecular formula: C13H18O3
Average molar mass: 222.28 g/mol
Monoisotopic mass: 222.12559443

Names & identifiers

Preferred name: 1-(3,4-Dihydroxyphenyl)-2-ethyl-3-methylbutan-1-one
IUPAC: 1-(3,4-dihydroxyphenyl)-2-ethyl-3-methylbutan-1-one
English name: 34DIHYDROXY2ETHYL3METHYLBUTYROPHENONE
Molecular formula: C13H18O3
Molecular weight: 222.28

Names & synonyms

1-(3,4-dihydroxyphenyl)-2-ethyl-3-methylbutan-1-one67114-29-8DTXSID40986152RefChem:1054091DTXCID001413339BRN 25805153',4'-Dihydroxy-2-ethyl-3-methylbutyrophenoneBUTYROPHENONE, 3',4'-DIHYDROXY-2-ETHYL-3-METHYL-3',4'-Dihydroxy-α-ethyl-β-methylbutyrophenone1-Butanone, 1-(3,4-dihydroxyphenyl)-2-ethyl-3-methyl-

Database identifiers

CAS: 67114-29-8
PubChem CID: 49378
DTXSID: DTXSID40986152
Nikkaji: J67.451F

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 237

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