6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid

C12H12O7 — CID 63947884

IUPAC6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid
SMILESCOC(=O)CCOc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C12H12O7/c1-16-11(13)2-3-17-8-5-10-9(18-6-19-10)4-7(8)12(14)15/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyCMSSFBAHPROQEB-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.06
Rot. Bonds5

About 6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid

6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid (PubChem CID 63947884) has the molecular formula C12H12O7 and a molecular weight of 268.22 g/mol. Its IUPAC name is 6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid
PubChem CID63947884
Molecular FormulaC12H12O7
Molecular Weight268.22 g/mol
Exact Mass268.06
IUPAC Name6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid
SMILESCOC(=O)CCOc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C12H12O7/c1-16-11(13)2-3-17-8-5-10-9(18-6-19-10)4-7(8)12(14)15/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyCMSSFBAHPROQEB-UHFFFAOYSA-N
XLogP1.06
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic 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

6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012908
3-[6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 77013961
6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 65175519
6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 103179970
6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 54980156
methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate
CID 63949508
methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
CID 55011774
6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 61035358
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 62386055
6-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 57422331

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid (CID 63947884) is 6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid is COC(=O)CCOc1cc2c(cc1C(=O)O)OCO2.
What is the InChIKey of 6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is CMSSFBAHPROQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O7/c1-16-11(13)2-3-17-8-5-10-9(18-6-19-10)4-7(8)12(14)15/h4-5H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid?
6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 63947884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).