1,3-dioxolane-2,2-dicarboxylic acid

C5H6O6 — CID 18314547

IUPAC1,3-dioxolane-2,2-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)OCCO1
InChIInChI=1S/C5H6O6/c6-3(7)5(4(8)9)10-1-2-11-5/h1-2H2,(H,6,7)(H,8,9)
InChIKeyJPZPXKQLMMYHRQ-UHFFFAOYSA-N
MW162.10 g/mol
LogP-1.10
Rot. Bonds2

About 1,3-dioxolane-2,2-dicarboxylic acid

1,3-dioxolane-2,2-dicarboxylic acid (PubChem CID 18314547) has the molecular formula C5H6O6 and a molecular weight of 162.10 g/mol. Its IUPAC name is 1,3-dioxolane-2,2-dicarboxylic acid.

Molecular Properties

Compound Name1,3-dioxolane-2,2-dicarboxylic acid
PubChem CID18314547
Molecular FormulaC5H6O6
Molecular Weight162.10 g/mol
Exact Mass162.02
IUPAC Name1,3-dioxolane-2,2-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)OCCO1
InChIInChI=1S/C5H6O6/c6-3(7)5(4(8)9)10-1-2-11-5/h1-2H2,(H,6,7)(H,8,9)
InChIKeyJPZPXKQLMMYHRQ-UHFFFAOYSA-N
XLogP-1.10
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.10
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
2-(Carboxymethoxy)propanedioic acid
CID 39077
2-Methyl-1,3-Dioxolane-2-Carboxylic Acid
CID 298859
2,2,5-Trimethyl-1,3-dioxolane-4-carboxylic acid
CID 315257
1,3-Dioxolane-4-carboxylic acid, 2,2-dimethyl-5-oxo-
CID 10219575
(4R)-2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10855606
(S)-2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11126405
Diglyceride ether
CID 129704883
Glycerol oxalate
CID 129823575
2,2-Bis(trifluoromethyl)-4-carboxy-1,3-dioxolane
CID 15123681
4-Fluoro-2-oxo-1,3-dioxolane-4-carboxylic acid
CID 150344260
5-Oxo-1,3-dioxolane-4-carboxylic
CID 129744721

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolane-2,2-dicarboxylic acid?
The IUPAC name of 1,3-dioxolane-2,2-dicarboxylic acid (CID 18314547) is 1,3-dioxolane-2,2-dicarboxylic acid.
What is the SMILES notation for 1,3-dioxolane-2,2-dicarboxylic acid?
The canonical SMILES for 1,3-dioxolane-2,2-dicarboxylic acid is O=C(O)C1(C(=O)O)OCCO1.
What is the InChIKey of 1,3-dioxolane-2,2-dicarboxylic acid?
The InChIKey is JPZPXKQLMMYHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O6/c6-3(7)5(4(8)9)10-1-2-11-5/h1-2H2,(H,6,7)(H,8,9).
What are the key properties of 1,3-dioxolane-2,2-dicarboxylic acid?
1,3-dioxolane-2,2-dicarboxylic acid has a molecular weight of 162.10 g/mol, XLogP of -1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolane-2,2-dicarboxylic acid is sourced from PubChem (CID 18314547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).