1-(3-acetyl-5-methylphenyl)ethanone;ethane

C13H18O2 — CID 142103327

IUPAC1-(3-acetyl-5-methylphenyl)ethanone;ethane
SMILESCC.CC(=O)c1cc(C)cc(C(C)=O)c1
InChIInChI=1S/C11H12O2.C2H6/c1-7-4-10(8(2)12)6-11(5-7)9(3)13;1-2/h4-6H,1-3H3;1-2H3
InChIKeyIUGPLSLNOMZRIQ-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.43
Rot. Bonds2

About 1-(3-acetyl-5-methylphenyl)ethanone;ethane

1-(3-acetyl-5-methylphenyl)ethanone;ethane (PubChem CID 142103327) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(3-acetyl-5-methylphenyl)ethanone;ethane.

Molecular Properties

Compound Name1-(3-acetyl-5-methylphenyl)ethanone;ethane
PubChem CID142103327
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-(3-acetyl-5-methylphenyl)ethanone;ethane
SMILESCC.CC(=O)c1cc(C)cc(C(C)=O)c1
InChIInChI=1S/C11H12O2.C2H6/c1-7-4-10(8(2)12)6-11(5-7)9(3)13;1-2/h4-6H,1-3H3;1-2H3
InChIKeyIUGPLSLNOMZRIQ-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid
CID 158680105
1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone
CID 19870003
1-[3-acetyl-5-(3,5-diacetylphenoxy)phenyl]ethanone;ethane
CID 142513776
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766
3,5-diacetyl-N-methylbenzamide;ethane
CID 142854666
3-acetyl-N-methoxy-N,5-dimethylbenzamide;tris(3-acetyl-5-methylbenzoic acid);tris(1-(3-acetyl-5-methylphenyl)ethanone)
CID 159771218
3-methoxypropyl 3-acetyl-5-methylbenzoate
CID 130466074
bis(3,5-dimethylphenyl)methanone
CID 15640171
1-[4-(3,5-dimethylphenyl)phenyl]ethanone
CID 11148810
1-methyl-3,5-bis(prop-1-en-2-yl)benzene
CID 142935126
1-(3,5-dimethoxyphenyl)ethanone;ethane
CID 142226820
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-5-methylphenyl)ethanone;ethane?
The IUPAC name of 1-(3-acetyl-5-methylphenyl)ethanone;ethane (CID 142103327) is 1-(3-acetyl-5-methylphenyl)ethanone;ethane.
What is the SMILES notation for 1-(3-acetyl-5-methylphenyl)ethanone;ethane?
The canonical SMILES for 1-(3-acetyl-5-methylphenyl)ethanone;ethane is CC.CC(=O)c1cc(C)cc(C(C)=O)c1.
What is the InChIKey of 1-(3-acetyl-5-methylphenyl)ethanone;ethane?
The InChIKey is IUGPLSLNOMZRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C2H6/c1-7-4-10(8(2)12)6-11(5-7)9(3)13;1-2/h4-6H,1-3H3;1-2H3.
What are the key properties of 1-(3-acetyl-5-methylphenyl)ethanone;ethane?
1-(3-acetyl-5-methylphenyl)ethanone;ethane has a molecular weight of 206.28 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-5-methylphenyl)ethanone;ethane is sourced from PubChem (CID 142103327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).