4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one

C13H18O3 — CID 96659252

IUPAC4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one
SMILESCOc1cc(C)cc(C)c1C(=O)CCCO
InChIInChI=1S/C13H18O3/c1-9-7-10(2)13(12(8-9)16-3)11(15)5-4-6-14/h7-8,14H,4-6H2,1-3H3
InChIKeyUEMZUVWQPZFDEQ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.27
Rot. Bonds5

About 4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one

4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one (PubChem CID 96659252) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one
PubChem CID96659252
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one
SMILESCOc1cc(C)cc(C)c1C(=O)CCCO
InChIInChI=1S/C13H18O3/c1-9-7-10(2)13(12(8-9)16-3)11(15)5-4-6-14/h7-8,14H,4-6H2,1-3H3
InChIKeyUEMZUVWQPZFDEQ-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid
CID 98784357
4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid
CID 139586432
7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one
CID 106681678
1-(2-methoxy-4,6-dimethylphenyl)-3-(methylamino)propan-1-one
CID 96672338
1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one
CID 106681993
1-(2-methoxy-4,6-dimethylphenyl)-2-methylsulfanylethanone
CID 106679943
4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one
CID 94258854
4-hydroxy-N-(2-methoxy-4,6-dimethylphenyl)-N-methylbutanamide
CID 115162917
1-(2-methoxy-4,6-dimethylphenyl)-3-pyridin-4-ylpropan-1-one
CID 106681967
3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one
CID 106680115
1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
CID 98015233
1-(2-methoxy-4,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 106681968

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one?
The IUPAC name of 4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one (CID 96659252) is 4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one.
What is the SMILES notation for 4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one?
The canonical SMILES for 4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one is COc1cc(C)cc(C)c1C(=O)CCCO.
What is the InChIKey of 4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one?
The InChIKey is UEMZUVWQPZFDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-7-10(2)13(12(8-9)16-3)11(15)5-4-6-14/h7-8,14H,4-6H2,1-3H3.
What are the key properties of 4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one?
4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one is sourced from PubChem (CID 96659252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).