4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one

C13H18O3 — CID 94258854

IUPAC4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one
SMILESCOc1cc(C)c(C)cc1C(=O)CCCO
InChIInChI=1S/C13H18O3/c1-9-7-11(12(15)5-4-6-14)13(16-3)8-10(9)2/h7-8,14H,4-6H2,1-3H3
InChIKeyREBDZRAJULWEFH-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.27
Rot. Bonds5

About 4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one

4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one (PubChem CID 94258854) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one
PubChem CID94258854
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one
SMILESCOc1cc(C)c(C)cc1C(=O)CCCO
InChIInChI=1S/C13H18O3/c1-9-7-11(12(15)5-4-6-14)13(16-3)8-10(9)2/h7-8,14H,4-6H2,1-3H3
InChIKeyREBDZRAJULWEFH-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

1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
CID 98015233
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
3-methoxy-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 82053835
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one
CID 96659252
3-(tert-butylamino)-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 94275913
3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid
CID 139586432
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157
N-(5-chloro-2-methoxy-4-methylphenyl)-4-hydroxybutanamide
CID 115162783
1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one
CID 82111942
2-methoxy-4,5-dimethylbenzoyl bromide
CID 116924546

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one?
The IUPAC name of 4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one (CID 94258854) is 4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one.
What is the SMILES notation for 4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one?
The canonical SMILES for 4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one is COc1cc(C)c(C)cc1C(=O)CCCO.
What is the InChIKey of 4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one?
The InChIKey is REBDZRAJULWEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-7-11(12(15)5-4-6-14)13(16-3)8-10(9)2/h7-8,14H,4-6H2,1-3H3.
What are the key properties of 4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one?
4-hydroxy-1-(2-methoxy-4,5-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-4,5-dimethylphenyl)butan-1-one is sourced from PubChem (CID 94258854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).