3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid

C13H15ClO4 — CID 117429704

IUPAC3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
SMILESCc1c2c(cc(Cl)c1C(C)(C)CC(=O)O)OCO2
InChIInChI=1S/C13H15ClO4/c1-7-11(13(2,3)5-10(15)16)8(14)4-9-12(7)18-6-17-9/h4H,5-6H2,1-3H3,(H,15,16)
InChIKeyYYABOGFNXPMCNY-UHFFFAOYSA-N
MW270.71 g/mol
LogP3.13
Rot. Bonds3

About 3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid

3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid (PubChem CID 117429704) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
PubChem CID117429704
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
SMILESCc1c2c(cc(Cl)c1C(C)(C)CC(=O)O)OCO2
InChIInChI=1S/C13H15ClO4/c1-7-11(13(2,3)5-10(15)16)8(14)4-9-12(7)18-6-17-9/h4H,5-6H2,1-3H3,(H,15,16)
InChIKeyYYABOGFNXPMCNY-UHFFFAOYSA-N
XLogP3.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-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-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868
3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid
CID 117394870
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429705
3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid
CID 117497875
3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117348759
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid
CID 117487535
2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358406
3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117383587
3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117395339
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117429709
3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid
CID 117454486

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid (CID 117429704) is 3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid is Cc1c2c(cc(Cl)c1C(C)(C)CC(=O)O)OCO2.
What is the InChIKey of 3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
The InChIKey is YYABOGFNXPMCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-7-11(13(2,3)5-10(15)16)8(14)4-9-12(7)18-6-17-9/h4H,5-6H2,1-3H3,(H,15,16).
What are the key properties of 3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid has a molecular weight of 270.71 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117429704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).