1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone

C12H14O3 — CID 158699125

IUPAC1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone
SMILESCOc1c(C)cc(C(C)=O)cc1C(C)=O
InChIInChI=1S/C12H14O3/c1-7-5-10(8(2)13)6-11(9(3)14)12(7)15-4/h5-6H,1-4H3
InChIKeyIHHULAYAOXYEGC-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.41
Rot. Bonds3

About 1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone

1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone (PubChem CID 158699125) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone
PubChem CID158699125
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone
SMILESCOc1c(C)cc(C(C)=O)cc1C(C)=O
InChIInChI=1S/C12H14O3/c1-7-5-10(8(2)13)6-11(9(3)14)12(7)15-4/h5-6H,1-4H3
InChIKeyIHHULAYAOXYEGC-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 170996803
5-acetyl-N-[1-(diethylamino)ethyl]-2-methoxy-3-methylbenzamide
CID 20561656
1-(4-amino-3-methoxy-5-methylphenyl)ethanone
CID 54447839
4-methoxy-3,5-dimethylbenzenecarbothioic S-acid
CID 116918890
1-(3,5-difluoro-4-methoxyphenyl)ethanone
CID 2736983
1-[4-(difluoromethoxy)-3,5-dimethylphenyl]ethanone
CID 131525563
1-(5-chloro-2-methoxy-3,4-dimethylphenyl)ethanone
CID 83885925
1-(2,3-dimethoxy-5-methylphenyl)ethanone;ethane
CID 144776470
1-(4-bromo-3-methoxy-5-methylphenyl)ethanone
CID 84801903
1-(3,5-dimethoxy-4-methylphenyl)ethanone
CID 20697318
1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone
CID 54481190
3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one
CID 14948663

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone?
The IUPAC name of 1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone (CID 158699125) is 1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone.
What is the SMILES notation for 1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone?
The canonical SMILES for 1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone is COc1c(C)cc(C(C)=O)cc1C(C)=O.
What is the InChIKey of 1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone?
The InChIKey is IHHULAYAOXYEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-7-5-10(8(2)13)6-11(9(3)14)12(7)15-4/h5-6H,1-4H3.
What are the key properties of 1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone?
1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone has a molecular weight of 206.24 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone is sourced from PubChem (CID 158699125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).