1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one

C13H16O2 — CID 177054489

IUPAC1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one
SMILESCC(=O)c1cc(C)ccc1C(=O)C(C)C
InChIInChI=1S/C13H16O2/c1-8(2)13(15)11-6-5-9(3)7-12(11)10(4)14/h5-8H,1-4H3
InChIKeyMGFVGKKVMQBRRG-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.04
Rot. Bonds3

About 1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one

1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one (PubChem CID 177054489) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one
PubChem CID177054489
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one
SMILESCC(=O)c1cc(C)ccc1C(=O)C(C)C
InChIInChI=1S/C13H16O2/c1-8(2)13(15)11-6-5-9(3)7-12(11)10(4)14/h5-8H,1-4H3
InChIKeyMGFVGKKVMQBRRG-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-acetyl-4-aminophenyl)-2-methylpropan-1-one
CID 177054609
2-acetyl-4-methylbenzamide
CID 163253724
1-[2-(hydroperoxymethyl)-5-methylphenyl]-2-methylpropan-1-one
CID 144733132
propan-2-yl 2-ethyl-4-methylbenzoate
CID 143066074
1-[5-fluoro-2-(2-fluoro-4-methylphenyl)phenyl]ethanone
CID 175647053
4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414229
1-[2-(2-hydroxypropoxy)-4-methylphenyl]ethanone
CID 63651270
2-methyl-1-(6-methylnaphthalen-2-yl)propan-1-one
CID 13199366
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
1-(2-amino-3,5-dimethylphenyl)-2-methylpropan-1-one
CID 10797797
1-(2-but-3-en-2-yloxy-5-methylphenyl)ethanone
CID 62382500
3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918170

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one (CID 177054489) is 1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one is CC(=O)c1cc(C)ccc1C(=O)C(C)C.
What is the InChIKey of 1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one?
The InChIKey is MGFVGKKVMQBRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-8(2)13(15)11-6-5-9(3)7-12(11)10(4)14/h5-8H,1-4H3.
What are the key properties of 1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one?
1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one has a molecular weight of 204.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 177054489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).