diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate

C16H22O4 — CID 10923888

IUPACdiethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
SMILESC=C=CC1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\C
InChIInChI=1S/C16H22O4/c1-5-9-13-11-16(10-12(13)6-2,14(17)19-7-3)15(18)20-8-4/h6,9,13H,1,7-8,10-11H2,2-4H3/b12-6+
InChIKeyVEZZNYVMXFUFEH-WUXMJOGZSA-N
MW278.35 g/mol
LogP2.80
Rot. Bonds5

About diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate

diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate (PubChem CID 10923888) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
PubChem CID10923888
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namediethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
SMILESC=C=CC1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\C
InChIInChI=1S/C16H22O4/c1-5-9-13-11-16(10-12(13)6-2,14(17)19-7-3)15(18)20-8-4/h6,9,13H,1,7-8,10-11H2,2-4H3/b12-6+
InChIKeyVEZZNYVMXFUFEH-WUXMJOGZSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.80
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 (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate (CID 10923888) is diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate is C=C=CC1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\C.
What is the InChIKey of diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate?
The InChIKey is VEZZNYVMXFUFEH-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-9-13-11-16(10-12(13)6-2,14(17)19-7-3)15(18)20-8-4/h6,9,13H,1,7-8,10-11H2,2-4H3/b12-6+.
What are the key properties of diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate?
diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10923888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).