3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid

C13H14O7 — CID 70256880

IUPAC3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid
SMILESCC1(C2CCCO2)C(=O)C(=O)CC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C13H14O7/c1-13(8-3-2-4-20-8)9(12(18)19)6(11(16)17)5-7(14)10(13)15/h8H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyPNGMVRSRGWTXQF-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.18
Rot. Bonds3

About 3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid

3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid (PubChem CID 70256880) has the molecular formula C13H14O7 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid
PubChem CID70256880
Molecular FormulaC13H14O7
Molecular Weight282.25 g/mol
Exact Mass282.07
IUPAC Name3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid
SMILESCC1(C2CCCO2)C(=O)C(=O)CC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C13H14O7/c1-13(8-3-2-4-20-8)9(12(18)19)6(11(16)17)5-7(14)10(13)15/h8H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyPNGMVRSRGWTXQF-UHFFFAOYSA-N
XLogP0.18
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic 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 3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid?
The IUPAC name of 3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid (CID 70256880) is 3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid.
What is the SMILES notation for 3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid?
The canonical SMILES for 3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid is CC1(C2CCCO2)C(=O)C(=O)CC(C(=O)O)=C1C(=O)O.
What is the InChIKey of 3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid?
The InChIKey is PNGMVRSRGWTXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O7/c1-13(8-3-2-4-20-8)9(12(18)19)6(11(16)17)5-7(14)10(13)15/h8H,2-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid?
3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5-dioxo-3-(oxolan-2-yl)cyclohexene-1,2-dicarboxylic acid is sourced from PubChem (CID 70256880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).