1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane

C13H18O2 — CID 175205419

IUPAC1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane
SMILESC.CC(=O)c1ccc(C)c(C)c1C(C)=O
InChIInChI=1S/C12H14O2.CH4/c1-7-5-6-11(9(3)13)12(8(7)2)10(4)14;/h5-6H,1-4H3;1H4
InChIKeyHBKMBBNGVSSKQH-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.34
Rot. Bonds2

About 1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane

1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane (PubChem CID 175205419) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane.

Molecular Properties

Compound Name1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane
PubChem CID175205419
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane
SMILESC.CC(=O)c1ccc(C)c(C)c1C(C)=O
InChIInChI=1S/C12H14O2.CH4/c1-7-5-6-11(9(3)13)12(8(7)2)10(4)14;/h5-6H,1-4H3;1H4
InChIKeyHBKMBBNGVSSKQH-UHFFFAOYSA-N
XLogP3.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-(2,3,6-trimethylphenyl)ethanone
CID 155747845
1-(2,3,4-trimethylphenyl)ethanone
CID 590291
1-(2-chloro-3,4-dimethylphenyl)ethanone
CID 90395223
1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone
CID 170996569
2-carbamoyl-3,4-dimethylbenzoate
CID 22769833
4-acetylbenzene-1,2,3-tricarboxylic acid
CID 57156687
2,3,6-trimethylbenzoyl chloride
CID 20662008
1-(2-fluoro-3,6-dimethylphenyl)ethanone
CID 84765074
1-(3-fluoro-2-hydroxy-4-methylphenyl)ethanone
CID 117276578
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
1-(4-tert-butyl-2-methylphenyl)ethanone;methane
CID 161237791
aluminum tris(2,3,6-trimethylbenzoate)
CID 22604250

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane?
The IUPAC name of 1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane (CID 175205419) is 1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane.
What is the SMILES notation for 1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane?
The canonical SMILES for 1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane is C.CC(=O)c1ccc(C)c(C)c1C(C)=O.
What is the InChIKey of 1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane?
The InChIKey is HBKMBBNGVSSKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2.CH4/c1-7-5-6-11(9(3)13)12(8(7)2)10(4)14;/h5-6H,1-4H3;1H4.
What are the key properties of 1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane?
1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane has a molecular weight of 206.28 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-3,4-dimethylphenyl)ethanone;methane is sourced from PubChem (CID 175205419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).