1-(2,3,4-trimethylphenyl)propan-1-one

C12H16O — CID 19901190

IUPAC1-(2,3,4-trimethylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(C)c(C)c1C
InChIInChI=1S/C12H16O/c1-5-12(13)11-7-6-8(2)9(3)10(11)4/h6-7H,5H2,1-4H3
InChIKeyMHGXHYGSTAKAOI-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.20
Rot. Bonds2

About 1-(2,3,4-trimethylphenyl)propan-1-one

1-(2,3,4-trimethylphenyl)propan-1-one (PubChem CID 19901190) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-(2,3,4-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2,3,4-trimethylphenyl)propan-1-one
PubChem CID19901190
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1-(2,3,4-trimethylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(C)c(C)c1C
InChIInChI=1S/C12H16O/c1-5-12(13)11-7-6-8(2)9(3)10(11)4/h6-7H,5H2,1-4H3
InChIKeyMHGXHYGSTAKAOI-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one
CID 54496019
propanoic acid;1,2,3,4-tetramethylbenzene
CID 23621081
1-(2,3,4-trimethylphenyl)ethanone
CID 590291
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid
CID 53318156
2,3,4-trimethylbenzamide;hydrochloride
CID 67157686
1-(4-hydroxy-3-methoxy-2-methylphenyl)propan-1-one
CID 91750719
1-(2-methyl-3-sulfanylphenyl)propan-1-one
CID 131052001
1-(6-fluoro-2,3-dimethylphenyl)propan-1-one
CID 123216967
3-methyl-4-propanoyl-1H-pyridin-2-one
CID 10797117
2-chloro-1-(4-hydroxy-2,3-dimethylphenyl)ethanone
CID 82266490
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trimethylphenyl)propan-1-one?
The IUPAC name of 1-(2,3,4-trimethylphenyl)propan-1-one (CID 19901190) is 1-(2,3,4-trimethylphenyl)propan-1-one.
What is the SMILES notation for 1-(2,3,4-trimethylphenyl)propan-1-one?
The canonical SMILES for 1-(2,3,4-trimethylphenyl)propan-1-one is CCC(=O)c1ccc(C)c(C)c1C.
What is the InChIKey of 1-(2,3,4-trimethylphenyl)propan-1-one?
The InChIKey is MHGXHYGSTAKAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-5-12(13)11-7-6-8(2)9(3)10(11)4/h6-7H,5H2,1-4H3.
What are the key properties of 1-(2,3,4-trimethylphenyl)propan-1-one?
1-(2,3,4-trimethylphenyl)propan-1-one has a molecular weight of 176.26 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trimethylphenyl)propan-1-one is sourced from PubChem (CID 19901190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).