3-(2-acetylphenyl)-3-methylbutan-2-one

C13H16O2 — CID 90248723

IUPAC3-(2-acetylphenyl)-3-methylbutan-2-one
SMILESCC(=O)c1ccccc1C(C)(C)C(C)=O
InChIInChI=1S/C13H16O2/c1-9(14)11-7-5-6-8-12(11)13(3,4)10(2)15/h5-8H,1-4H3
InChIKeyLLTBJCIRSHAAOE-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.76
Rot. Bonds3

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

3-(2-acetylphenyl)-3-methylbutan-2-one (PubChem CID 90248723) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-(2-acetylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(2-acetylphenyl)-3-methylbutan-2-one
PubChem CID90248723
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3-(2-acetylphenyl)-3-methylbutan-2-one
SMILESCC(=O)c1ccccc1C(C)(C)C(C)=O
InChIInChI=1S/C13H16O2/c1-9(14)11-7-5-6-8-12(11)13(3,4)10(2)15/h5-8H,1-4H3
InChIKeyLLTBJCIRSHAAOE-UHFFFAOYSA-N
XLogP2.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate
CID 10751401
methyl 2-(2-acetylphenyl)-2-methylpropanoate
CID 10608941
1-(2-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone
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1-(2-acetylphenyl)ethanone;methane
CID 158210616
bis(1-(2-hydroxyphenyl)ethanone);zirconium
CID 87865139
cerium;1-(2-hydroxyphenyl)ethanone
CID 174280590
2-acetyl-N-methylbenzenesulfonamide
CID 130548930
N-[2-(2-acetylphenyl)propan-2-yl]prop-2-enamide;hydrochloride
CID 174385229
acetaldehyde;1-(2-acetylphenyl)ethanone
CID 159210458
1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene
CID 143426148
1-(2-chlorophenyl)ethanone;hydrochloride
CID 174743581
ethane;1-(2-methylphenyl)ethanone
CID 91374073

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetylphenyl)-3-methylbutan-2-one?
The IUPAC name of 3-(2-acetylphenyl)-3-methylbutan-2-one (CID 90248723) is 3-(2-acetylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(2-acetylphenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-(2-acetylphenyl)-3-methylbutan-2-one is CC(=O)c1ccccc1C(C)(C)C(C)=O.
What is the InChIKey of 3-(2-acetylphenyl)-3-methylbutan-2-one?
The InChIKey is LLTBJCIRSHAAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-9(14)11-7-5-6-8-12(11)13(3,4)10(2)15/h5-8H,1-4H3.
What are the key properties of 3-(2-acetylphenyl)-3-methylbutan-2-one?
3-(2-acetylphenyl)-3-methylbutan-2-one has a molecular weight of 204.27 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 90248723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).