3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid

C13H15ClO5 — CID 117462277

IUPAC3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
SMILESCOc1c(CC(C)(C)C(=O)O)cc2c(c1Cl)OCO2
InChIInChI=1S/C13H15ClO5/c1-13(2,12(15)16)5-7-4-8-11(19-6-18-8)9(14)10(7)17-3/h4H,5-6H2,1-3H3,(H,15,16)
InChIKeyVXZSSXFGMREDST-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.73
Rot. Bonds4

About 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid

3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 117462277) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
PubChem CID117462277
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Name3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
SMILESCOc1c(CC(C)(C)C(=O)O)cc2c(c1Cl)OCO2
InChIInChI=1S/C13H15ClO5/c1-13(2,12(15)16)5-7-4-8-11(19-6-18-8)9(14)10(7)17-3/h4H,5-6H2,1-3H3,(H,15,16)
InChIKeyVXZSSXFGMREDST-UHFFFAOYSA-N
XLogP2.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 117333233
(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol
CID 84682239
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid
CID 117457625
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 117363636
3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117379075
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile
CID 84790456
2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660
3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid
CID 117388493
3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117434366
ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
CID 117462242

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid (CID 117462277) is 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid is COc1c(CC(C)(C)C(=O)O)cc2c(c1Cl)OCO2.
What is the InChIKey of 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is VXZSSXFGMREDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5/c1-13(2,12(15)16)5-7-4-8-11(19-6-18-8)9(14)10(7)17-3/h4H,5-6H2,1-3H3,(H,15,16).
What are the key properties of 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 286.71 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117462277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).