bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C21H34O4 — CID 141232442

IUPACbis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC1=C(C)C2CC1C(C)(C(=O)OCC(C)C)C2(C)C(=O)OCC(C)C
InChIInChI=1S/C21H34O4/c1-12(2)10-24-18(22)20(7)16-9-17(15(6)14(16)5)21(20,8)19(23)25-11-13(3)4/h12-13,16-17H,9-11H2,1-8H3
InChIKeyZNAIZYNINCMJDW-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.38
Rot. Bonds6

About bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141232442) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141232442
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namebis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC1=C(C)C2CC1C(C)(C(=O)OCC(C)C)C2(C)C(=O)OCC(C)C
InChIInChI=1S/C21H34O4/c1-12(2)10-24-18(22)20(7)16-9-17(15(6)14(16)5)21(20,8)19(23)25-11-13(3)4/h12-13,16-17H,9-11H2,1-8H3
InChIKeyZNAIZYNINCMJDW-UHFFFAOYSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate 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 bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141232442) is bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC1=C(C)C2CC1C(C)(C(=O)OCC(C)C)C2(C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is ZNAIZYNINCMJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-12(2)10-24-18(22)20(7)16-9-17(15(6)14(16)5)21(20,8)19(23)25-11-13(3)4/h12-13,16-17H,9-11H2,1-8H3.
What are the key properties of bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 350.50 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141232442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).