diethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate

C16H24O4 — CID 11335000

IUPACdiethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate
SMILESCC#CCC(C/C=C\CC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O4/c1-5-9-11-13-16(12-10-6-2,14(17)19-7-3)15(18)20-8-4/h9,11H,5,7-8,12-13H2,1-4H3/b11-9-
InChIKeyXUKNGZVGJMFRQG-LUAWRHEFSA-N
MW280.36 g/mol
LogP2.87
Rot. Bonds8

About diethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate

diethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate (PubChem CID 11335000) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is diethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate
PubChem CID11335000
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namediethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate
SMILESCC#CCC(C/C=C\CC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O4/c1-5-9-11-13-16(12-10-6-2,14(17)19-7-3)15(18)20-8-4/h9,11H,5,7-8,12-13H2,1-4H3/b11-9-
InChIKeyXUKNGZVGJMFRQG-LUAWRHEFSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.87
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze diethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl diallylmalonate
CID 76664
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Dimethyl 3-cyclopentene-1,1-dicarboxylate
CID 699253
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363071
4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363859
Diethyl 2-[(2E)-2,7-octadienyl]malonate
CID 5466562
Diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
CID 11150980
diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069

Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate?
The IUPAC name of diethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate (CID 11335000) is diethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate is CC#CCC(C/C=C\CC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate?
The InChIKey is XUKNGZVGJMFRQG-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-9-11-13-16(12-10-6-2,14(17)19-7-3)15(18)20-8-4/h9,11H,5,7-8,12-13H2,1-4H3/b11-9-.
What are the key properties of diethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate?
diethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate has a molecular weight of 280.36 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate is sourced from PubChem (CID 11335000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).