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

C12H13ClO4 — CID 117394870

IUPAC3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(Cl)cc2c1OCO2
InChIInChI=1S/C12H13ClO4/c1-12(2,5-10(14)15)8-3-7(13)4-9-11(8)17-6-16-9/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyACJAGIDRHBVPFB-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.82
Rot. Bonds3

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

3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid (PubChem CID 117394870) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid
PubChem CID117394870
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(Cl)cc2c1OCO2
InChIInChI=1S/C12H13ClO4/c1-12(2,5-10(14)15)8-3-7(13)4-9-11(8)17-6-16-9/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyACJAGIDRHBVPFB-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

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Related Compounds

3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868
4-tert-butyl-6-chloro-1,3-benzodioxole
CID 58363516
3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429704
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429705
3-(7-hydroxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117348759
3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
CID 117453604
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117352764
3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117429709
3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117383587
3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117466358
1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117327780
ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117400231

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid (CID 117394870) is 3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cc(Cl)cc2c1OCO2.
What is the InChIKey of 3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid?
The InChIKey is ACJAGIDRHBVPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-12(2,5-10(14)15)8-3-7(13)4-9-11(8)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-4-yl)-3-methylbutanoic acid?
3-(6-chloro-1,3-benzodioxol-4-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-4-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117394870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).