3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid

C13H15ClO4 — CID 117429709

IUPAC3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc2c(cc1Cl)COCO2
InChIInChI=1S/C13H15ClO4/c1-13(2,5-12(15)16)9-4-11-8(3-10(9)14)6-17-7-18-11/h3-4H,5-7H2,1-2H3,(H,15,16)
InChIKeyUZMLTDFXZVSEGE-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.96
Rot. Bonds3

About 3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid

3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid (PubChem CID 117429709) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid
PubChem CID117429709
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc2c(cc1Cl)COCO2
InChIInChI=1S/C13H15ClO4/c1-13(2,5-12(15)16)9-4-11-8(3-10(9)14)6-17-7-18-11/h3-4H,5-7H2,1-2H3,(H,15,16)
InChIKeyUZMLTDFXZVSEGE-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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
2-(6-chloro-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117358844
3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
CID 117453604
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid
CID 117394870
6,7-dichloro-4H-1,3-benzodioxine
CID 90695645
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429705
2-(6-bromo-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117463067
3-amino-2-(6-chloro-4H-1,3-benzodioxin-7-yl)propanoic acid
CID 117397486
3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429704
3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117466358
1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid
CID 117425098

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid (CID 117429709) is 3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cc2c(cc1Cl)COCO2.
What is the InChIKey of 3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid?
The InChIKey is UZMLTDFXZVSEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-13(2,5-12(15)16)9-4-11-8(3-10(9)14)6-17-7-18-11/h3-4H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid?
3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid has a molecular weight of 270.71 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117429709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).