1,3-dioxolane-4-carboxylic acid

C4H6O4 — CID 19039008

IUPAC1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COCO1
InChIInChI=1S/C4H6O4/c5-4(6)3-1-7-2-8-3/h3H,1-2H2,(H,5,6)
InChIKeyHAIBGXNWAUQCEG-UHFFFAOYSA-N
MW118.09 g/mol
LogP-0.56
Rot. Bonds1

About 1,3-dioxolane-4-carboxylic acid

1,3-dioxolane-4-carboxylic acid (PubChem CID 19039008) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is 1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxolane-4-carboxylic acid
PubChem CID19039008
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Name1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COCO1
InChIInChI=1S/C4H6O4/c5-4(6)3-1-7-2-8-3/h3H,1-2H2,(H,5,6)
InChIKeyHAIBGXNWAUQCEG-UHFFFAOYSA-N
XLogP-0.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 1,3-dioxolane-4-carboxylic acid (CID 19039008) is 1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 1,3-dioxolane-4-carboxylic acid is O=C(O)C1COCO1.
What is the InChIKey of 1,3-dioxolane-4-carboxylic acid?
The InChIKey is HAIBGXNWAUQCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4/c5-4(6)3-1-7-2-8-3/h3H,1-2H2,(H,5,6).
What are the key properties of 1,3-dioxolane-4-carboxylic acid?
1,3-dioxolane-4-carboxylic acid has a molecular weight of 118.09 g/mol, XLogP of -0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 19039008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).