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

C12H16O — CID 71371849

IUPAC1-(2,3,4-trimethylphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(C)c(C)c1C
InChIInChI=1S/C12H16O/c1-8-5-6-12(7-9(2)13)11(4)10(8)3/h5-6H,7H2,1-4H3
InChIKeyXGMFNDOKTBJBSX-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.74
Rot. Bonds2

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

1-(2,3,4-trimethylphenyl)propan-2-one (PubChem CID 71371849) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-(2,3,4-trimethylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(2,3,4-trimethylphenyl)propan-2-one
PubChem CID71371849
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1-(2,3,4-trimethylphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(C)c(C)c1C
InChIInChI=1S/C12H16O/c1-8-5-6-12(7-9(2)13)11(4)10(8)3/h5-6H,7H2,1-4H3
InChIKeyXGMFNDOKTBJBSX-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trimethylphenyl)propan-2-one?
The IUPAC name of 1-(2,3,4-trimethylphenyl)propan-2-one (CID 71371849) is 1-(2,3,4-trimethylphenyl)propan-2-one.
What is the SMILES notation for 1-(2,3,4-trimethylphenyl)propan-2-one?
The canonical SMILES for 1-(2,3,4-trimethylphenyl)propan-2-one is CC(=O)Cc1ccc(C)c(C)c1C.
What is the InChIKey of 1-(2,3,4-trimethylphenyl)propan-2-one?
The InChIKey is XGMFNDOKTBJBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-8-5-6-12(7-9(2)13)11(4)10(8)3/h5-6H,7H2,1-4H3.
What are the key properties of 1-(2,3,4-trimethylphenyl)propan-2-one?
1-(2,3,4-trimethylphenyl)propan-2-one has a molecular weight of 176.26 g/mol, XLogP of 2.74, 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-2-one is sourced from PubChem (CID 71371849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).