1-(3-methyl-4-propan-2-ylphenyl)ethanone

C12H16O — CID 89071977

IUPAC1-(3-methyl-4-propan-2-ylphenyl)ethanone
SMILESCC(=O)c1ccc(C(C)C)c(C)c1
InChIInChI=1S/C12H16O/c1-8(2)12-6-5-11(10(4)13)7-9(12)3/h5-8H,1-4H3
InChIKeyUGRIGEFDQYPYPZ-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.32
Rot. Bonds2

About 1-(3-methyl-4-propan-2-ylphenyl)ethanone

1-(3-methyl-4-propan-2-ylphenyl)ethanone (PubChem CID 89071977) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-(3-methyl-4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-4-propan-2-ylphenyl)ethanone
PubChem CID89071977
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1-(3-methyl-4-propan-2-ylphenyl)ethanone
SMILESCC(=O)c1ccc(C(C)C)c(C)c1
InChIInChI=1S/C12H16O/c1-8(2)12-6-5-11(10(4)13)7-9(12)3/h5-8H,1-4H3
InChIKeyUGRIGEFDQYPYPZ-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-4-propan-2-ylbenzohydrazide
CID 130427973
3-methyl-N,4-di(propan-2-yl)benzamide
CID 59515405
N-ethyl-3-methyl-4-propan-2-ylbenzamide
CID 58969990
1-(4-chloro-3-propan-2-ylphenyl)ethanone
CID 58358949
1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone
CID 54481190
(3-hydroxyazetidin-1-yl)-(3-methyl-4-propan-2-ylphenyl)methanone
CID 145367102
1-(3-methyl-4-methylsulfanylphenyl)ethanone
CID 70350820
(4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072458
4-chloro-2-methyl-1-propan-2-ylbenzene;hydrogen peroxide
CID 175483234
ethane;N-ethyl-3-methyl-4-propan-2-yl-N-propylbenzamide
CID 144625128
1-[3-(5-acetyl-2-methylphenyl)-4-methylphenyl]ethanone
CID 53409856
1-(4-chloro-3-methylphenyl)ethanone;ethane
CID 143383173

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-propan-2-ylphenyl)ethanone?
The IUPAC name of 1-(3-methyl-4-propan-2-ylphenyl)ethanone (CID 89071977) is 1-(3-methyl-4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 1-(3-methyl-4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 1-(3-methyl-4-propan-2-ylphenyl)ethanone is CC(=O)c1ccc(C(C)C)c(C)c1.
What is the InChIKey of 1-(3-methyl-4-propan-2-ylphenyl)ethanone?
The InChIKey is UGRIGEFDQYPYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-8(2)12-6-5-11(10(4)13)7-9(12)3/h5-8H,1-4H3.
What are the key properties of 1-(3-methyl-4-propan-2-ylphenyl)ethanone?
1-(3-methyl-4-propan-2-ylphenyl)ethanone has a molecular weight of 176.26 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 89071977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).