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

C14H19ClO3 — CID 117430031

IUPAC3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid
SMILESCOc1cc(C)c(C(C)(C)CC(=O)O)c(C)c1Cl
InChIInChI=1S/C14H19ClO3/c1-8-6-10(18-5)13(15)9(2)12(8)14(3,4)7-11(16)17/h6H,7H2,1-5H3,(H,16,17)
InChIKeyZNYTXVIJNUJLHI-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.72
Rot. Bonds4

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

3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid (PubChem CID 117430031) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid
PubChem CID117430031
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid
SMILESCOc1cc(C)c(C(C)(C)CC(=O)O)c(C)c1Cl
InChIInChI=1S/C14H19ClO3/c1-8-6-10(18-5)13(15)9(2)12(8)14(3,4)7-11(16)17/h6H,7H2,1-5H3,(H,16,17)
InChIKeyZNYTXVIJNUJLHI-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,4-dimethoxy-6-methylphenyl)-3-methylbutanoic acid
CID 117384014
3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117395339
3-(2-methoxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid
CID 116962917
3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid
CID 117462487
[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117454306
3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid
CID 23575529
3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117462479
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117443317
3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117357340

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid (CID 117430031) is 3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid is COc1cc(C)c(C(C)(C)CC(=O)O)c(C)c1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid?
The InChIKey is ZNYTXVIJNUJLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-8-6-10(18-5)13(15)9(2)12(8)14(3,4)7-11(16)17/h6H,7H2,1-5H3,(H,16,17).
What are the key properties of 3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid?
3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid has a molecular weight of 270.76 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117430031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).