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

C12H13ClO4 — CID 117394868

IUPAC3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H13ClO4/c1-12(2,5-11(14)15)7-3-9-10(4-8(7)13)17-6-16-9/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyRWLKELWDBFMVOY-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.82
Rot. Bonds3

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

3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid (PubChem CID 117394868) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
PubChem CID117394868
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H13ClO4/c1-12(2,5-11(14)15)7-3-9-10(4-8(7)13)17-6-16-9/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyRWLKELWDBFMVOY-UHFFFAOYSA-N
XLogP2.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(6-chloro-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-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117429709
3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
CID 117453604
3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid
CID 117394870
2-(6-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 105424248
2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid
CID 105424271
3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429704
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429705
2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropan-1-ol
CID 105424287
3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117466358
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117352764
2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol
CID 105424288

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid (CID 117394868) is 3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cc2c(cc1Cl)OCO2.
What is the InChIKey of 3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
The InChIKey is RWLKELWDBFMVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-12(2,5-11(14)15)7-3-9-10(4-8(7)13)17-6-16-9/h3-4H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid?
3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid has a molecular weight of 256.68 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117394868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).