diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate

C20H34O4 — CID 11515597

IUPACdiethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC/C=C/CCCCCCCCC1
InChIInChI=1S/C20H34O4/c1-3-23-18(21)20(19(22)24-4-2)16-14-12-10-8-6-5-7-9-11-13-15-17-20/h10,12H,3-9,11,13-17H2,1-2H3/b12-10+
InChIKeyXSXNUWUPRWZNEB-ZRDIBKRKSA-N
MW338.49 g/mol
LogP4.96
Rot. Bonds4

About diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate

diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate (PubChem CID 11515597) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate
PubChem CID11515597
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Namediethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC/C=C/CCCCCCCCC1
InChIInChI=1S/C20H34O4/c1-3-23-18(21)20(19(22)24-4-2)16-14-12-10-8-6-5-7-9-11-13-15-17-20/h10,12H,3-9,11,13-17H2,1-2H3/b12-10+
InChIKeyXSXNUWUPRWZNEB-ZRDIBKRKSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.96
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate?
The IUPAC name of diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate (CID 11515597) is diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC/C=C/CCCCCCCCC1.
What is the InChIKey of diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate?
The InChIKey is XSXNUWUPRWZNEB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H34O4/c1-3-23-18(21)20(19(22)24-4-2)16-14-12-10-8-6-5-7-9-11-13-15-17-20/h10,12H,3-9,11,13-17H2,1-2H3/b12-10+.
What are the key properties of diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate?
diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate has a molecular weight of 338.49 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate is sourced from PubChem (CID 11515597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).