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

C13H16O6 — CID 65175519

IUPAC6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid
SMILESCCOCCCOc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C13H16O6/c1-2-16-4-3-5-17-10-7-12-11(18-8-19-12)6-9(10)13(14)15/h6-7H,2-5,8H2,1H3,(H,14,15)
InChIKeyAIJGGUYMPLQTFZ-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.92
Rot. Bonds7

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

6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid (PubChem CID 65175519) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid
PubChem CID65175519
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid
SMILESCCOCCCOc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C13H16O6/c1-2-16-4-3-5-17-10-7-12-11(18-8-19-12)6-9(10)13(14)15/h6-7H,2-5,8H2,1H3,(H,14,15)
InChIKeyAIJGGUYMPLQTFZ-UHFFFAOYSA-N
XLogP1.92
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 103179970
6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012908
6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 63947884
6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 54980156
6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 61035358
2-(3-ethoxypropoxy)-4-methylbenzoic acid
CID 65176172
6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 62386055
6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012861
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
6-(1,2-oxazol-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 54979334
3-(3-ethoxypropoxy)pyridine-4-carboxylic acid
CID 81446404
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid (CID 65175519) is 6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid is CCOCCCOc1cc2c(cc1C(=O)O)OCO2.
What is the InChIKey of 6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is AIJGGUYMPLQTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-2-16-4-3-5-17-10-7-12-11(18-8-19-12)6-9(10)13(14)15/h6-7H,2-5,8H2,1H3,(H,14,15).
What are the key properties of 6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid?
6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 268.26 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 65175519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).