diethyl cyclohept-2-ene-1,2-dicarboxylate

C13H20O4 — CID 152697578

IUPACdiethyl cyclohept-2-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CCCCCC1C(=O)OCC
InChIInChI=1S/C13H20O4/c1-3-16-12(14)10-8-6-5-7-9-11(10)13(15)17-4-2/h8,11H,3-7,9H2,1-2H3
InChIKeyZQWXEIVWWKTHKR-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.23
Rot. Bonds4

About diethyl cyclohept-2-ene-1,2-dicarboxylate

diethyl cyclohept-2-ene-1,2-dicarboxylate (PubChem CID 152697578) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl cyclohept-2-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl cyclohept-2-ene-1,2-dicarboxylate
PubChem CID152697578
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl cyclohept-2-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CCCCCC1C(=O)OCC
InChIInChI=1S/C13H20O4/c1-3-16-12(14)10-8-6-5-7-9-11(10)13(15)17-4-2/h8,11H,3-7,9H2,1-2H3
InChIKeyZQWXEIVWWKTHKR-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze diethyl cyclohept-2-ene-1,2-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 cyclohept-2-ene-1,2-dicarboxylate?
The IUPAC name of diethyl cyclohept-2-ene-1,2-dicarboxylate (CID 152697578) is diethyl cyclohept-2-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl cyclohept-2-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl cyclohept-2-ene-1,2-dicarboxylate is CCOC(=O)C1=CCCCCC1C(=O)OCC.
What is the InChIKey of diethyl cyclohept-2-ene-1,2-dicarboxylate?
The InChIKey is ZQWXEIVWWKTHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-16-12(14)10-8-6-5-7-9-11(10)13(15)17-4-2/h8,11H,3-7,9H2,1-2H3.
What are the key properties of diethyl cyclohept-2-ene-1,2-dicarboxylate?
diethyl cyclohept-2-ene-1,2-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl cyclohept-2-ene-1,2-dicarboxylate is sourced from PubChem (CID 152697578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).