1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one

C12H16O2 — CID 82111942

IUPAC1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one
SMILESCc1ccc(C(=O)CCCO)c(C)c1
InChIInChI=1S/C12H16O2/c1-9-5-6-11(10(2)8-9)12(14)4-3-7-13/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyYYSSHYFWROTEPK-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.26
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one

1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one (PubChem CID 82111942) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one
PubChem CID82111942
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one
SMILESCc1ccc(C(=O)CCCO)c(C)c1
InChIInChI=1S/C12H16O2/c1-9-5-6-11(10(2)8-9)12(14)4-3-7-13/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyYYSSHYFWROTEPK-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-amino-1-(2,4-dimethylphenyl)heptan-1-one
CID 116551380
5-(2,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076507
1-(2,4-dimethylphenyl)-2-[5-hydroxypentyl(methyl)amino]ethanone
CID 107201105
1-(2,4-dimethylphenyl)-2-[3-hydroxypropyl(propan-2-yl)amino]ethanone
CID 62031492
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
CID 98015233
N-tert-butyl-4-(2,4-dimethylphenyl)-4-oxobutanamide
CID 94273837
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)propan-1-one
CID 24726186
1-(2,4-dimethylphenyl)decane-1,3-dione
CID 43321493
3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide
CID 142659824
5-(4-hydroxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264606
4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one
CID 94258854

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one?
The IUPAC name of 1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one (CID 82111942) is 1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one?
The canonical SMILES for 1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one is Cc1ccc(C(=O)CCCO)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one?
The InChIKey is YYSSHYFWROTEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-9-5-6-11(10(2)8-9)12(14)4-3-7-13/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one?
1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one is sourced from PubChem (CID 82111942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).