3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid

C14H19ClO4 — CID 117462487

IUPAC3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid
SMILESCOc1c(C)c(Cl)c(C)c(C(C)(C)CC(=O)O)c1O
InChIInChI=1S/C14H19ClO4/c1-7-10(14(3,4)6-9(16)17)12(18)13(19-5)8(2)11(7)15/h18H,6H2,1-5H3,(H,16,17)
InChIKeyPJDFZFLAHPHGGO-UHFFFAOYSA-N
MW286.75 g/mol
LogP3.42
Rot. Bonds4

About 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid

3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid (PubChem CID 117462487) has the molecular formula C14H19ClO4 and a molecular weight of 286.75 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid
PubChem CID117462487
Molecular FormulaC14H19ClO4
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Name3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid
SMILESCOc1c(C)c(Cl)c(C)c(C(C)(C)CC(=O)O)c1O
InChIInChI=1S/C14H19ClO4/c1-7-10(14(3,4)6-9(16)17)12(18)13(19-5)8(2)11(7)15/h18H,6H2,1-5H3,(H,16,17)
InChIKeyPJDFZFLAHPHGGO-UHFFFAOYSA-N
XLogP3.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117395339
3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117430031
3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117443317
3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 117400395
3-(2-methoxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid
CID 116962917
3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid
CID 59163131
3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977
2-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-2-hydroxyacetic acid
CID 117406019
3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid
CID 115113034
1-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 117458252
3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117419964
3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid
CID 117485174

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid (CID 117462487) is 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid is COc1c(C)c(Cl)c(C)c(C(C)(C)CC(=O)O)c1O.
What is the InChIKey of 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid?
The InChIKey is PJDFZFLAHPHGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4/c1-7-10(14(3,4)6-9(16)17)12(18)13(19-5)8(2)11(7)15/h18H,6H2,1-5H3,(H,16,17).
What are the key properties of 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid?
3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid has a molecular weight of 286.75 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117462487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).