diethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate

C17H24O4 — CID 11833219

IUPACdiethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(C/C=C/C=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H24O4/c1-5-9-11-13-17(14-12-10-6-2,15(18)20-7-3)16(19)21-8-4/h5-6,9-12H,1-2,7-8,13-14H2,3-4H3/b11-9+,12-10+
InChIKeyJQSNUHYDFZVEAU-WGDLNXRISA-N
MW292.38 g/mol
LogP3.36
Rot. Bonds10

About diethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate

diethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate (PubChem CID 11833219) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate
PubChem CID11833219
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(C/C=C/C=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H24O4/c1-5-9-11-13-17(14-12-10-6-2,15(18)20-7-3)16(19)21-8-4/h5-6,9-12H,1-2,7-8,13-14H2,3-4H3/b11-9+,12-10+
InChIKeyJQSNUHYDFZVEAU-WGDLNXRISA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.36
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate?
The IUPAC name of diethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate (CID 11833219) is diethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate.
What is the SMILES notation for diethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate?
The canonical SMILES for diethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate is C=C/C=C/CC(C/C=C/C=C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate?
The InChIKey is JQSNUHYDFZVEAU-WGDLNXRISA-N. The full InChI is InChI=1S/C17H24O4/c1-5-9-11-13-17(14-12-10-6-2,15(18)20-7-3)16(19)21-8-4/h5-6,9-12H,1-2,7-8,13-14H2,3-4H3/b11-9+,12-10+.
What are the key properties of diethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate?
diethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate has a molecular weight of 292.38 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate is sourced from PubChem (CID 11833219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).