6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid

C12H12O6 — CID 170585792

IUPAC6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)CCCc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C12H12O6/c13-11(14)3-1-2-7-4-9-10(18-6-17-9)5-8(7)12(15)16/h4-5H,1-3,6H2,(H,13,14)(H,15,16)
InChIKeyFIYGBEGALZBGJZ-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.52
Rot. Bonds5

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

6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid (PubChem CID 170585792) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid
PubChem CID170585792
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)CCCc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C12H12O6/c13-11(14)3-1-2-7-4-9-10(18-6-17-9)5-8(7)12(15)16/h4-5H,1-3,6H2,(H,13,14)(H,15,16)
InChIKeyFIYGBEGALZBGJZ-UHFFFAOYSA-N
XLogP1.52
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid
CID 117388535
4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117321368
4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117400199
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
CID 117388533
4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117344729
4-(3-carboxypropyl)-2,5-difluorobenzoic acid
CID 117361861
2-(3-carboxypropyl)-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid
CID 170585784
3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117433317
5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid
CID 115219066

Frequently Asked Questions

What is the IUPAC name of 6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid (CID 170585792) is 6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid is O=C(O)CCCc1cc2c(cc1C(=O)O)OCO2.
What is the InChIKey of 6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is FIYGBEGALZBGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c13-11(14)3-1-2-7-4-9-10(18-6-17-9)5-8(7)12(15)16/h4-5H,1-3,6H2,(H,13,14)(H,15,16).
What are the key properties of 6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid?
6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 170585792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).