1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone

C21H22O4 — CID 54481190

IUPAC1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone
SMILESCC(=O)c1ccc(C(C)=O)c(C)c1.CC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C11H12O2.C10H10O2/c1-7-6-10(8(2)12)4-5-11(7)9(3)13;1-7(11)9-3-5-10(6-4-9)8(2)12/h4-6H,1-3H3;3-6H,1-2H3
InChIKeyXPCFJQRYYVFEEG-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.49
Rot. Bonds4

About 1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone

1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone (PubChem CID 54481190) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone
PubChem CID54481190
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone
SMILESCC(=O)c1ccc(C(C)=O)c(C)c1.CC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C11H12O2.C10H10O2/c1-7-6-10(8(2)12)4-5-11(7)9(3)13;1-7(11)9-3-5-10(6-4-9)8(2)12/h4-6H,1-3H3;3-6H,1-2H3
InChIKeyXPCFJQRYYVFEEG-UHFFFAOYSA-N
XLogP4.49
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetyl-3-methylphenyl)acetamide
CID 2737381
1-(4-fluoro-2-methylphenyl)ethanone
CID 3494772
1-[3-(5-acetyl-2-methylphenyl)-4-methylphenyl]ethanone
CID 53409856
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-(4-acetyl-3-prop-1-en-2-ylphenyl)ethanone
CID 143618771
1-(4-tert-butyl-2-methylphenyl)ethanone;methane
CID 161237791
1-(4-chloro-3-methylphenyl)ethanone;ethane
CID 143383173
sodium 1-(3-methyl-4-sulfanylphenyl)ethanone
CID 22351836
1-(2-methylphenyl)ethanone;1-phenylethanone
CID 160893925
1-(3-methyl-4-propylphenyl)ethanone
CID 118119464
2,5-diacetylbenzaldehyde
CID 143109306
1-(3-methyl-4-propan-2-ylphenyl)ethanone
CID 89071977

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone?
The IUPAC name of 1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone (CID 54481190) is 1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone.
What is the SMILES notation for 1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone?
The canonical SMILES for 1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone is CC(=O)c1ccc(C(C)=O)c(C)c1.CC(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone?
The InChIKey is XPCFJQRYYVFEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C10H10O2/c1-7-6-10(8(2)12)4-5-11(7)9(3)13;1-7(11)9-3-5-10(6-4-9)8(2)12/h4-6H,1-3H3;3-6H,1-2H3.
What are the key properties of 1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone?
1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone has a molecular weight of 338.40 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone is sourced from PubChem (CID 54481190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).