5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid

C9H8O5 — CID 69168838

IUPAC5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
SMILESCC1=CC2OC1C(C(=O)O)=C2C(=O)O
InChIInChI=1S/C9H8O5/c1-3-2-4-5(8(10)11)6(9(12)13)7(3)14-4/h2,4,7H,1H3,(H,10,11)(H,12,13)
InChIKeyDEBOXAAAHNJUEV-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.18
Rot. Bonds2

About 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid

5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid (PubChem CID 69168838) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
PubChem CID69168838
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
SMILESCC1=CC2OC1C(C(=O)O)=C2C(=O)O
InChIInChI=1S/C9H8O5/c1-3-2-4-5(8(10)11)6(9(12)13)7(3)14-4/h2,4,7H,1H3,(H,10,11)(H,12,13)
InChIKeyDEBOXAAAHNJUEV-UHFFFAOYSA-N
XLogP0.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-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 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid?
The IUPAC name of 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid (CID 69168838) is 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid.
What is the SMILES notation for 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid?
The canonical SMILES for 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid is CC1=CC2OC1C(C(=O)O)=C2C(=O)O.
What is the InChIKey of 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid?
The InChIKey is DEBOXAAAHNJUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-3-2-4-5(8(10)11)6(9(12)13)7(3)14-4/h2,4,7H,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid?
5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid is sourced from PubChem (CID 69168838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).