3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid

C10H14O4 — CID 572394

IUPAC3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1(C)C=CCC(C(=O)O)C1C(=O)O
InChIInChI=1S/C10H14O4/c1-10(2)5-3-4-6(8(11)12)7(10)9(13)14/h3,5-7H,4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyROTWQRDHHJTHCW-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.37
Rot. Bonds2

About 3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid

3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 572394) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID572394
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1(C)C=CCC(C(=O)O)C1C(=O)O
InChIInChI=1S/C10H14O4/c1-10(2)5-3-4-6(8(11)12)7(10)9(13)14/h3,5-7H,4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyROTWQRDHHJTHCW-UHFFFAOYSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-dimethylcyclohex-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 3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of 3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid (CID 572394) is 3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for 3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid is CC1(C)C=CCC(C(=O)O)C1C(=O)O.
What is the InChIKey of 3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is ROTWQRDHHJTHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-10(2)5-3-4-6(8(11)12)7(10)9(13)14/h3,5-7H,4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 572394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).