diethyl cyclohept-4-ene-1,2-dicarboxylate

C13H20O4 — CID 66930380

IUPACdiethyl cyclohept-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=CCCC1C(=O)OCC
InChIInChI=1S/C13H20O4/c1-3-16-12(14)10-8-6-5-7-9-11(10)13(15)17-4-2/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyHMKBVIRUQMTDAL-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds4

About diethyl cyclohept-4-ene-1,2-dicarboxylate

diethyl cyclohept-4-ene-1,2-dicarboxylate (PubChem CID 66930380) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl cyclohept-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl cyclohept-4-ene-1,2-dicarboxylate
PubChem CID66930380
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl cyclohept-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=CCCC1C(=O)OCC
InChIInChI=1S/C13H20O4/c1-3-16-12(14)10-8-6-5-7-9-11(10)13(15)17-4-2/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyHMKBVIRUQMTDAL-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl cyclohept-4-ene-1,2-dicarboxylate?
The IUPAC name of diethyl cyclohept-4-ene-1,2-dicarboxylate (CID 66930380) is diethyl cyclohept-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl cyclohept-4-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl cyclohept-4-ene-1,2-dicarboxylate is CCOC(=O)C1CC=CCCC1C(=O)OCC.
What is the InChIKey of diethyl cyclohept-4-ene-1,2-dicarboxylate?
The InChIKey is HMKBVIRUQMTDAL-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/h5-6,10-11H,3-4,7-9H2,1-2H3.
What are the key properties of diethyl cyclohept-4-ene-1,2-dicarboxylate?
diethyl cyclohept-4-ene-1,2-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl cyclohept-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 66930380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).