3-(2-acetylphenyl)butan-2-one

C12H14O2 — CID 171562891

IUPAC3-(2-acetylphenyl)butan-2-one
SMILESCC(=O)c1ccccc1C(C)C(C)=O
InChIInChI=1S/C12H14O2/c1-8(9(2)13)11-6-4-5-7-12(11)10(3)14/h4-8H,1-3H3
InChIKeyIZBSJJHUJWNSCL-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.58
Rot. Bonds3

About 3-(2-acetylphenyl)butan-2-one

3-(2-acetylphenyl)butan-2-one (PubChem CID 171562891) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-(2-acetylphenyl)butan-2-one.

Molecular Properties

Compound Name3-(2-acetylphenyl)butan-2-one
PubChem CID171562891
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3-(2-acetylphenyl)butan-2-one
SMILESCC(=O)c1ccccc1C(C)C(C)=O
InChIInChI=1S/C12H14O2/c1-8(9(2)13)11-6-4-5-7-12(11)10(3)14/h4-8H,1-3H3
InChIKeyIZBSJJHUJWNSCL-UHFFFAOYSA-N
XLogP2.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-benzoylphenyl)butan-2-one
CID 69061840
(3R)-3-(2-methylphenyl)butan-2-one
CID 90139628
1-[2-(1-methoxyethyl)phenyl]ethanone
CID 86011616
3-(2-fluorophenyl)butan-2-one
CID 66436572
1-[2-[1-(2-methoxyphenyl)ethyl]phenyl]ethanone
CID 135058931
1-(2-acetylphenyl)ethanone;methane
CID 158210616
(1R)-1-(2-bromophenyl)ethanol;1-(2-bromophenyl)ethanone;methane
CID 161226581
dimethyl 2-(2-acetylphenyl)propanedioate
CID 102293568
1-[2-(1-hydroxyprop-2-enyl)phenyl]ethanone
CID 89057752
1-[2-[cyclopropyl(fluoro)methyl]phenyl]ethanone
CID 115019022
1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
CID 67945637
2-[2-(2-bromoacetyl)phenyl]propanoic acid
CID 87997293

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetylphenyl)butan-2-one?
The IUPAC name of 3-(2-acetylphenyl)butan-2-one (CID 171562891) is 3-(2-acetylphenyl)butan-2-one.
What is the SMILES notation for 3-(2-acetylphenyl)butan-2-one?
The canonical SMILES for 3-(2-acetylphenyl)butan-2-one is CC(=O)c1ccccc1C(C)C(C)=O.
What is the InChIKey of 3-(2-acetylphenyl)butan-2-one?
The InChIKey is IZBSJJHUJWNSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-8(9(2)13)11-6-4-5-7-12(11)10(3)14/h4-8H,1-3H3.
What are the key properties of 3-(2-acetylphenyl)butan-2-one?
3-(2-acetylphenyl)butan-2-one has a molecular weight of 190.24 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetylphenyl)butan-2-one is sourced from PubChem (CID 171562891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).