3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid

C13H17ClO3 — CID 115112855

IUPAC3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid
SMILESCc1c(C)c(CC(C)C(=O)O)c(C)c(Cl)c1O
InChIInChI=1S/C13H17ClO3/c1-6(13(16)17)5-10-7(2)8(3)12(15)11(14)9(10)4/h6,15H,5H2,1-4H3,(H,16,17)
InChIKeyMNQXBZCOVXALAM-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.23
Rot. Bonds3

About 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid

3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid (PubChem CID 115112855) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid
PubChem CID115112855
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid
SMILESCc1c(C)c(CC(C)C(=O)O)c(C)c(Cl)c1O
InChIInChI=1S/C13H17ClO3/c1-6(13(16)17)5-10-7(2)8(3)12(15)11(14)9(10)4/h6,15H,5H2,1-4H3,(H,16,17)
InChIKeyMNQXBZCOVXALAM-UHFFFAOYSA-N
XLogP3.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2-methylpropanoic acid
CID 115112862
3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 84801780
3-(3-chloro-5-fluoro-2,6-dimethylphenyl)-2-methylpropanoic acid
CID 84802694
3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117400516
3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid
CID 117463133
3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 117395369
3-(2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-methylpropanoic acid
CID 84699462
3-(3-chloro-5-methyl-4-pyridinyl)-2-methylpropanoic acid
CID 84679936
3-(2-hydroxy-3-methyl-6-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117353734
3-(3-tert-butyl-2-hydroxy-6-methylphenyl)-2-methylpropanoic acid
CID 117379517
3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid
CID 117425398
3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid
CID 23439103

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid (CID 115112855) is 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid is Cc1c(C)c(CC(C)C(=O)O)c(C)c(Cl)c1O.
What is the InChIKey of 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid?
The InChIKey is MNQXBZCOVXALAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-6(13(16)17)5-10-7(2)8(3)12(15)11(14)9(10)4/h6,15H,5H2,1-4H3,(H,16,17).
What are the key properties of 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid?
3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 115112855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).