1,3-dioxolane-2,2,4-tricarboxylic acid

C6H6O8 — CID 19591540

IUPAC1,3-dioxolane-2,2,4-tricarboxylic acid
SMILESO=C(O)C1COC(C(=O)O)(C(=O)O)O1
InChIInChI=1S/C6H6O8/c7-3(8)2-1-13-6(14-2,4(9)10)5(11)12/h2H,1H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyDVUZJNAEXDPXOS-UHFFFAOYSA-N
MW206.11 g/mol
LogP-1.65
Rot. Bonds3

About 1,3-dioxolane-2,2,4-tricarboxylic acid

1,3-dioxolane-2,2,4-tricarboxylic acid (PubChem CID 19591540) has the molecular formula C6H6O8 and a molecular weight of 206.11 g/mol. Its IUPAC name is 1,3-dioxolane-2,2,4-tricarboxylic acid.

Molecular Properties

Compound Name1,3-dioxolane-2,2,4-tricarboxylic acid
PubChem CID19591540
Molecular FormulaC6H6O8
Molecular Weight206.11 g/mol
Exact Mass206.01
IUPAC Name1,3-dioxolane-2,2,4-tricarboxylic acid
SMILESO=C(O)C1COC(C(=O)O)(C(=O)O)O1
InChIInChI=1S/C6H6O8/c7-3(8)2-1-13-6(14-2,4(9)10)5(11)12/h2H,1H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyDVUZJNAEXDPXOS-UHFFFAOYSA-N
XLogP-1.65
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.11
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolane-2,2,4-tricarboxylic acid?
The IUPAC name of 1,3-dioxolane-2,2,4-tricarboxylic acid (CID 19591540) is 1,3-dioxolane-2,2,4-tricarboxylic acid.
What is the SMILES notation for 1,3-dioxolane-2,2,4-tricarboxylic acid?
The canonical SMILES for 1,3-dioxolane-2,2,4-tricarboxylic acid is O=C(O)C1COC(C(=O)O)(C(=O)O)O1.
What is the InChIKey of 1,3-dioxolane-2,2,4-tricarboxylic acid?
The InChIKey is DVUZJNAEXDPXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O8/c7-3(8)2-1-13-6(14-2,4(9)10)5(11)12/h2H,1H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1,3-dioxolane-2,2,4-tricarboxylic acid?
1,3-dioxolane-2,2,4-tricarboxylic acid has a molecular weight of 206.11 g/mol, XLogP of -1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolane-2,2,4-tricarboxylic acid is sourced from PubChem (CID 19591540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).