1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one

C13H18O4 — CID 98015233

IUPAC1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
SMILESCOc1cc(C)c(C(=O)CCCO)cc1OC
InChIInChI=1S/C13H18O4/c1-9-7-12(16-2)13(17-3)8-10(9)11(15)5-4-6-14/h7-8,14H,4-6H2,1-3H3
InChIKeyYPRBINXLDFBQJV-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.97
Rot. Bonds6

About 1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one

1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one (PubChem CID 98015233) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
PubChem CID98015233
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
SMILESCOc1cc(C)c(C(=O)CCCO)cc1OC
InChIInChI=1S/C13H18O4/c1-9-7-12(16-2)13(17-3)8-10(9)11(15)5-4-6-14/h7-8,14H,4-6H2,1-3H3
InChIKeyYPRBINXLDFBQJV-UHFFFAOYSA-N
XLogP1.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one
CID 94258854
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
CID 116919445
4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one
CID 96659252
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157
1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one
CID 82111942
3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one
CID 116915618
4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918432
(4,5-dimethoxy-2-methylphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone
CID 116921139
1-(4,5-dimethoxy-2-methylphenyl)-2-(2-methylphenyl)ethanone
CID 43626555
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 113370093

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one?
The IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one (CID 98015233) is 1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one?
The canonical SMILES for 1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one is COc1cc(C)c(C(=O)CCCO)cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one?
The InChIKey is YPRBINXLDFBQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9-7-12(16-2)13(17-3)8-10(9)11(15)5-4-6-14/h7-8,14H,4-6H2,1-3H3.
What are the key properties of 1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one?
1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one has a molecular weight of 238.28 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one is sourced from PubChem (CID 98015233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).