3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid

C13H17ClO3 — CID 117395339

IUPAC3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid
SMILESCc1cc(O)c(Cl)c(C)c1C(C)(C)CC(=O)O
InChIInChI=1S/C13H17ClO3/c1-7-5-9(15)12(14)8(2)11(7)13(3,4)6-10(16)17/h5,15H,6H2,1-4H3,(H,16,17)
InChIKeyMYDTWOAJSVSWRA-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.41
Rot. Bonds3

About 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid

3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid (PubChem CID 117395339) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid
PubChem CID117395339
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid
SMILESCc1cc(O)c(Cl)c(C)c1C(C)(C)CC(=O)O
InChIInChI=1S/C13H17ClO3/c1-7-5-9(15)12(14)8(2)11(7)13(3,4)6-10(16)17/h5,15H,6H2,1-4H3,(H,16,17)
InChIKeyMYDTWOAJSVSWRA-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117430031
3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid
CID 117462487
3-(2-methoxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid
CID 116962917
3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid
CID 59163131
3-(2,4-dimethoxy-6-methylphenyl)-3-methylbutanoic acid
CID 117384014
3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117443317
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429704
3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid
CID 115113034
3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid
CID 23575529
3-(2-acetamido-6-chloro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117460212

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid (CID 117395339) is 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid is Cc1cc(O)c(Cl)c(C)c1C(C)(C)CC(=O)O.
What is the InChIKey of 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid?
The InChIKey is MYDTWOAJSVSWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-7-5-9(15)12(14)8(2)11(7)13(3,4)6-10(16)17/h5,15H,6H2,1-4H3,(H,16,17).
What are the key properties of 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid?
3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.41, 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-2,6-dimethylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117395339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).