4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid

C11H16O4 — CID 597123

IUPAC4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC(C)C1=CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C11H16O4/c1-6(2)7-3-4-8(10(12)13)9(5-7)11(14)15/h3,6,8-9H,4-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyOAKIBDGEEQFWHU-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.76
Rot. Bonds3

About 4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid

4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 597123) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID597123
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC(C)C1=CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C11H16O4/c1-6(2)7-3-4-8(10(12)13)9(5-7)11(14)15/h3,6,8-9H,4-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyOAKIBDGEEQFWHU-UHFFFAOYSA-N
XLogP1.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-propan-2-ylcyclohex-4-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 4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of 4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid (CID 597123) is 4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for 4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid is CC(C)C1=CCC(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of 4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is OAKIBDGEEQFWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-6(2)7-3-4-8(10(12)13)9(5-7)11(14)15/h3,6,8-9H,4-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid?
4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 597123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).