diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate

C19H28O4 — CID 11415958

IUPACdiethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC2=CC3CCCCCC1C23
InChIInChI=1S/C19H28O4/c1-3-22-17(20)19(18(21)23-4-2)11-10-14-12-13-8-6-5-7-9-15(19)16(13)14/h12-13,15-16H,3-11H2,1-2H3
InChIKeyOAQKTFBZJAXSGW-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.65
Rot. Bonds4

About diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate

diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate (PubChem CID 11415958) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate
PubChem CID11415958
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namediethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC2=CC3CCCCCC1C23
InChIInChI=1S/C19H28O4/c1-3-22-17(20)19(18(21)23-4-2)11-10-14-12-13-8-6-5-7-9-15(19)16(13)14/h12-13,15-16H,3-11H2,1-2H3
InChIKeyOAQKTFBZJAXSGW-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-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 diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate?
The IUPAC name of diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate (CID 11415958) is diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate.
What is the SMILES notation for diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate?
The canonical SMILES for diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC2=CC3CCCCCC1C23.
What is the InChIKey of diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate?
The InChIKey is OAQKTFBZJAXSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-3-22-17(20)19(18(21)23-4-2)11-10-14-12-13-8-6-5-7-9-15(19)16(13)14/h12-13,15-16H,3-11H2,1-2H3.
What are the key properties of diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate?
diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate is sourced from PubChem (CID 11415958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).