bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid

C10H12O4 — CID 13419746

IUPACbicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid
SMILESO=C(O)C1CC2C=CC1(C(=O)O)CC2
InChIInChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)
InChIKeyNVFCXZIKWMCQAG-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.13
Rot. Bonds2

About bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid

bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid (PubChem CID 13419746) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Namebicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid
PubChem CID13419746
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namebicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid
SMILESO=C(O)C1CC2C=CC1(C(=O)O)CC2
InChIInChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)
InChIKeyNVFCXZIKWMCQAG-UHFFFAOYSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.2]oct-5-ene-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 bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid?
The IUPAC name of bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid (CID 13419746) is bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid.
What is the SMILES notation for bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid?
The canonical SMILES for bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid is O=C(O)C1CC2C=CC1(C(=O)O)CC2.
What is the InChIKey of bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid?
The InChIKey is NVFCXZIKWMCQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14).
What are the key properties of bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid?
bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 13419746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).