2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid

C6H8O5 — CID 10219575

IUPAC2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)OC(=O)C(C(=O)O)O1
InChIInChI=1S/C6H8O5/c1-6(2)10-3(4(7)8)5(9)11-6/h3H,1-2H3,(H,7,8)
InChIKeyGQSBSTKUXFIDSL-UHFFFAOYSA-N
MW160.12 g/mol
LogP-0.25
Rot. Bonds1

About 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid

2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid (PubChem CID 10219575) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid
PubChem CID10219575
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)OC(=O)C(C(=O)O)O1
InChIInChI=1S/C6H8O5/c1-6(2)10-3(4(7)8)5(9)11-6/h3H,1-2H3,(H,7,8)
InChIKeyGQSBSTKUXFIDSL-UHFFFAOYSA-N
XLogP-0.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid (CID 10219575) is 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid is CC1(C)OC(=O)C(C(=O)O)O1.
What is the InChIKey of 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid?
The InChIKey is GQSBSTKUXFIDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c1-6(2)10-3(4(7)8)5(9)11-6/h3H,1-2H3,(H,7,8).
What are the key properties of 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid?
2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid has a molecular weight of 160.12 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 10219575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).