1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one

C12H15ClO2 — CID 82266653

IUPAC1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one
SMILESCCCC(=O)c1c(C)c(Cl)cc(C)c1O
InChIInChI=1S/C12H15ClO2/c1-4-5-10(14)11-8(3)9(13)6-7(2)12(11)15/h6,15H,4-5H2,1-3H3
InChIKeyQRQXFSCMAZOSPO-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.65
Rot. Bonds3

About 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one

1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one (PubChem CID 82266653) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one
PubChem CID82266653
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one
SMILESCCCC(=O)c1c(C)c(Cl)cc(C)c1O
InChIInChI=1S/C12H15ClO2/c1-4-5-10(14)11-8(3)9(13)6-7(2)12(11)15/h6,15H,4-5H2,1-3H3
InChIKeyQRQXFSCMAZOSPO-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one
CID 82266724
1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82266664
1-(3-chloro-2,5-dimethyl-6-propan-2-yloxyphenyl)butan-1-one
CID 82266800
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117329357
1-(2,3,4,5,6-pentamethylphenyl)butan-1-one
CID 15579956
1-(2-chloro-6-hydroxyphenyl)butan-1-one
CID 130034391
3-chloro-2,5-dimethyl-6-propoxybenzoic acid
CID 82266755
1-(5-bromo-3-chloro-2-hydroxyphenyl)butan-1-one
CID 62381217
1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone
CID 117331406
1-(4-chloro-2-hydroxy-3,6-dimethylphenyl)ethanone
CID 82607397
ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate
CID 170885710
5-chloro-2-ethoxy-3,6-dimethylbenzamide
CID 82266739

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one?
The IUPAC name of 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one (CID 82266653) is 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one.
What is the SMILES notation for 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one?
The canonical SMILES for 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one is CCCC(=O)c1c(C)c(Cl)cc(C)c1O.
What is the InChIKey of 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one?
The InChIKey is QRQXFSCMAZOSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-4-5-10(14)11-8(3)9(13)6-7(2)12(11)15/h6,15H,4-5H2,1-3H3.
What are the key properties of 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one?
1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one has a molecular weight of 226.70 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one is sourced from PubChem (CID 82266653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).