3H-dioxole-4-carboxylic acid

C4H4O4 — CID 23497792

IUPAC3H-dioxole-4-carboxylic acid
SMILESO=C(O)C1=COOC1
InChIInChI=1S/C4H4O4/c5-4(6)3-1-7-8-2-3/h1H,2H2,(H,5,6)
InChIKeyPJQLWEPOJZRVGS-UHFFFAOYSA-N
MW116.07 g/mol
LogP-0.08
Rot. Bonds1

About 3H-dioxole-4-carboxylic acid

3H-dioxole-4-carboxylic acid (PubChem CID 23497792) has the molecular formula C4H4O4 and a molecular weight of 116.07 g/mol. Its IUPAC name is 3H-dioxole-4-carboxylic acid.

Molecular Properties

Compound Name3H-dioxole-4-carboxylic acid
PubChem CID23497792
Molecular FormulaC4H4O4
Molecular Weight116.07 g/mol
Exact Mass116.01
IUPAC Name3H-dioxole-4-carboxylic acid
SMILESO=C(O)C1=COOC1
InChIInChI=1S/C4H4O4/c5-4(6)3-1-7-8-2-3/h1H,2H2,(H,5,6)
InChIKeyPJQLWEPOJZRVGS-UHFFFAOYSA-N
XLogP-0.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.07
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3H-dioxole-4-carboxylic acid?
The IUPAC name of 3H-dioxole-4-carboxylic acid (CID 23497792) is 3H-dioxole-4-carboxylic acid.
What is the SMILES notation for 3H-dioxole-4-carboxylic acid?
The canonical SMILES for 3H-dioxole-4-carboxylic acid is O=C(O)C1=COOC1.
What is the InChIKey of 3H-dioxole-4-carboxylic acid?
The InChIKey is PJQLWEPOJZRVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4/c5-4(6)3-1-7-8-2-3/h1H,2H2,(H,5,6).
What are the key properties of 3H-dioxole-4-carboxylic acid?
3H-dioxole-4-carboxylic acid has a molecular weight of 116.07 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-dioxole-4-carboxylic acid is sourced from PubChem (CID 23497792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).