3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid

C13H15ClO4 — CID 117429769

IUPAC3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1c(Cl)ccc2c1COCO2)C(=O)O
InChIInChI=1S/C13H15ClO4/c1-13(2,12(15)16)5-8-9-6-17-7-18-11(9)4-3-10(8)14/h3-4H,5-7H2,1-2H3,(H,15,16)
InChIKeyGFLRSKHIBGRKDY-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.86
Rot. Bonds3

About 3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid

3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 117429769) 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-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
PubChem CID117429769
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1c(Cl)ccc2c1COCO2)C(=O)O
InChIInChI=1S/C13H15ClO4/c1-13(2,12(15)16)5-8-9-6-17-7-18-11(9)4-3-10(8)14/h3-4H,5-7H2,1-2H3,(H,15,16)
InChIKeyGFLRSKHIBGRKDY-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117394971
2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid
CID 117358409
3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one
CID 117356145
3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117363746
1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117389752
3-amino-2-(6-chloro-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117397484
2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117329564
3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117383405
2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid
CID 10282363
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 84700627
3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117429709
3-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid
CID 117348785

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid (CID 117429769) is 3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1c(Cl)ccc2c1COCO2)C(=O)O.
What is the InChIKey of 3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is GFLRSKHIBGRKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-13(2,12(15)16)5-8-9-6-17-7-18-11(9)4-3-10(8)14/h3-4H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid?
3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 270.71 g/mol, XLogP of 2.86, 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-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117429769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).