diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate

C17H26O4 — CID 10637566

IUPACdiethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate
SMILESCCOC(=O)C(=C/C=C(\C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C17H26O4/c1-6-20-16(18)15(17(19)21-7-2)12-11-14(5)10-8-9-13(3)4/h9,11-12H,6-8,10H2,1-5H3/b14-11+
InChIKeyUDFKZBBVSIDXIL-SDNWHVSQSA-N
MW294.39 g/mol
LogP3.73
Rot. Bonds8

About diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate

diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate (PubChem CID 10637566) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate
PubChem CID10637566
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namediethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate
SMILESCCOC(=O)C(=C/C=C(\C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C17H26O4/c1-6-20-16(18)15(17(19)21-7-2)12-11-14(5)10-8-9-13(3)4/h9,11-12H,6-8,10H2,1-5H3/b14-11+
InChIKeyUDFKZBBVSIDXIL-SDNWHVSQSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.73
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate?
The IUPAC name of diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate (CID 10637566) is diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate is CCOC(=O)C(=C/C=C(\C)CCC=C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate?
The InChIKey is UDFKZBBVSIDXIL-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H26O4/c1-6-20-16(18)15(17(19)21-7-2)12-11-14(5)10-8-9-13(3)4/h9,11-12H,6-8,10H2,1-5H3/b14-11+.
What are the key properties of diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate?
diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate has a molecular weight of 294.39 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienylidene]propanedioate is sourced from PubChem (CID 10637566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).