3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid

C8H10O4 — CID 70180360

IUPAC3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)C1CC=C2OCOC2C1
InChIInChI=1S/C8H10O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h2,5,7H,1,3-4H2,(H,9,10)
InChIKeyUICDVZNDVJMGGB-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.74
Rot. Bonds1

About 3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid

3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid (PubChem CID 70180360) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid
PubChem CID70180360
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)C1CC=C2OCOC2C1
InChIInChI=1S/C8H10O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h2,5,7H,1,3-4H2,(H,9,10)
InChIKeyUICDVZNDVJMGGB-UHFFFAOYSA-N
XLogP0.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid (CID 70180360) is 3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid is O=C(O)C1CC=C2OCOC2C1.
What is the InChIKey of 3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is UICDVZNDVJMGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h2,5,7H,1,3-4H2,(H,9,10).
What are the key properties of 3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid?
3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6-tetrahydro-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 70180360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).