diethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate

C15H20O4 — CID 24749324

IUPACdiethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/C=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H20O4/c1-5-9-10-12-15(11-6-2,13(16)18-7-3)14(17)19-8-4/h2,5,9-10H,1,7-8,11-12H2,3-4H3/b10-9+
InChIKeyRJMZYHMJHYTKKO-MDZDMXLPSA-N
MW264.32 g/mol
LogP2.25
Rot. Bonds8

About diethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate

diethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate (PubChem CID 24749324) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is diethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate
PubChem CID24749324
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namediethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/C=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H20O4/c1-5-9-10-12-15(11-6-2,13(16)18-7-3)14(17)19-8-4/h2,5,9-10H,1,7-8,11-12H2,3-4H3/b10-9+
InChIKeyRJMZYHMJHYTKKO-MDZDMXLPSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
Diethyl (but-3-en-1-yl)(propargyl)malonate
CID 10777193
Diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
CID 11150980
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
diethyl 2-(2-bromoprop-2-enyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 14175018
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate
CID 15822806
diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate
CID 101111971
Diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate
CID 101198580
diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198582
diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198584

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate (CID 24749324) is diethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C/C=C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate?
The InChIKey is RJMZYHMJHYTKKO-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-9-10-12-15(11-6-2,13(16)18-7-3)14(17)19-8-4/h2,5,9-10H,1,7-8,11-12H2,3-4H3/b10-9+.
What are the key properties of diethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate?
diethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate has a molecular weight of 264.32 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 24749324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).