2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one

C12H15ClO2 — CID 121002762

IUPAC2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one
SMILESCc1ccc(O)c(C(=O)C(Cl)C(C)C)c1
InChIInChI=1S/C12H15ClO2/c1-7(2)11(13)12(15)9-6-8(3)4-5-10(9)14/h4-7,11,14H,1-3H3
InChIKeyFRXWUAHAVANQEK-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.15
Rot. Bonds3

About 2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one

2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one (PubChem CID 121002762) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one
PubChem CID121002762
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one
SMILESCc1ccc(O)c(C(=O)C(Cl)C(C)C)c1
InChIInChI=1S/C12H15ClO2/c1-7(2)11(13)12(15)9-6-8(3)4-5-10(9)14/h4-7,11,14H,1-3H3
InChIKeyFRXWUAHAVANQEK-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-methyl-N-(3-methylbutan-2-yl)benzamide
CID 43084907
N-(2-chloro-4-methylpentyl)-2-hydroxy-5-methylbenzamide
CID 107157185
potassium 2-hydroxy-5-methylbenzoate
CID 67847974
N-(1-chloro-4-methylpentan-3-yl)-2-hydroxy-5-methylbenzamide
CID 114177673
2-hydroxy-5-methyl-N-(4-methylpentan-2-yl)benzamide
CID 43372458
2-hydroxy-1-(2-hydroxy-5-methylphenyl)-4-methoxybutan-1-one
CID 67627861
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-hydroxy-5-methylbenzamide
CID 113233078
methyl 2-[(2-hydroxy-5-methylbenzoyl)amino]-3-methylbutanoate
CID 43386291
2-hydroxy-N-[(2R)-1-hydroxypropan-2-yl]-5-methylbenzamide
CID 79030607
1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one
CID 130674056
1-chloro-1-(2-hydroxy-5-methylphenyl)propan-2-one
CID 130777645
1-(2-hydroxy-5-methylphenyl)butan-1-one
CID 4119461

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one?
The IUPAC name of 2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one (CID 121002762) is 2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one?
The canonical SMILES for 2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one is Cc1ccc(O)c(C(=O)C(Cl)C(C)C)c1.
What is the InChIKey of 2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one?
The InChIKey is FRXWUAHAVANQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-7(2)11(13)12(15)9-6-8(3)4-5-10(9)14/h4-7,11,14H,1-3H3.
What are the key properties of 2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one?
2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one has a molecular weight of 226.70 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 121002762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).