diethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate

C15H20O4 — CID 14869763

IUPACdiethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate
SMILESC/C=C/C=C/C=C/C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H20O4/c1-4-7-8-9-10-11-12-13(14(16)18-5-2)15(17)19-6-3/h4,7-12H,5-6H2,1-3H3/b7-4+,9-8+,11-10+
InChIKeyOPRFPCHXHPECFZ-XWXHWXBNSA-N
MW264.32 g/mol
LogP2.73
Rot. Bonds7

About diethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate

diethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate (PubChem CID 14869763) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is diethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate
PubChem CID14869763
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namediethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate
SMILESC/C=C/C=C/C=C/C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H20O4/c1-4-7-8-9-10-11-12-13(14(16)18-5-2)15(17)19-6-3/h4,7-12H,5-6H2,1-3H3/b7-4+,9-8+,11-10+
InChIKeyOPRFPCHXHPECFZ-XWXHWXBNSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 81255
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5-Methyl-sorbic Acid Ethyl Ester
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2-(Acetyloxymethyl)hexa-2,4-dienoic acid
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[2-Methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate
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CID 163051913
2-(2-methylpropanoyloxymethyl)prop-2-enyl (Z)-2-methylbut-2-enoate
CID 177505873
Tricarbomethoxyethylene
CID 598618
2-(3-Methoxyallylidene)malonic acid dimethyl ester
CID 5374172

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate?
The IUPAC name of diethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate (CID 14869763) is diethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate is C/C=C/C=C/C=C/C=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate?
The InChIKey is OPRFPCHXHPECFZ-XWXHWXBNSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-7-8-9-10-11-12-13(14(16)18-5-2)15(17)19-6-3/h4,7-12H,5-6H2,1-3H3/b7-4+,9-8+,11-10+.
What are the key properties of diethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate?
diethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate has a molecular weight of 264.32 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E,4E,6E)-octa-2,4,6-trienylidene]propanedioate is sourced from PubChem (CID 14869763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).