1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one

C12H16O2 — CID 103451453

IUPAC1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one
SMILESCc1ccc(C)c(CC(=O)C(C)O)c1
InChIInChI=1S/C12H16O2/c1-8-4-5-9(2)11(6-8)7-12(14)10(3)13/h4-6,10,13H,7H2,1-3H3
InChIKeySITITKVGBCTSGB-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.80
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one

1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one (PubChem CID 103451453) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one
PubChem CID103451453
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one
SMILESCc1ccc(C)c(CC(=O)C(C)O)c1
InChIInChI=1S/C12H16O2/c1-8-4-5-9(2)11(6-8)7-12(14)10(3)13/h4-6,10,13H,7H2,1-3H3
InChIKeySITITKVGBCTSGB-UHFFFAOYSA-N
XLogP1.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 79496033
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1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one
CID 54101343
4-amino-1-(2,5-dimethylphenyl)-3-methyl-4-phenylbutan-2-one
CID 116599033
1-amino-3-(2,5-dimethylphenyl)-1-phenylpropan-2-one
CID 116551306
2-(2,5-dimethylphenyl)-1-(4-propan-2-ylphenyl)ethanone
CID 63411827
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
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3-hydroxybutan-2-one;1,2,4-trimethylbenzene
CID 153375411
1-(2,5-dimethylphenyl)pentane-2,4-dione
CID 82076929
2-(2,5-dimethylphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
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CID 80666132

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one (CID 103451453) is 1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one is Cc1ccc(C)c(CC(=O)C(C)O)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one?
The InChIKey is SITITKVGBCTSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-8-4-5-9(2)11(6-8)7-12(14)10(3)13/h4-6,10,13H,7H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one?
1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one has a molecular weight of 192.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one is sourced from PubChem (CID 103451453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).