diethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate

C14H22O4 — CID 11118614

IUPACdiethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate
SMILESC=C/C=C/CCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-4-7-8-9-10-11-12(13(15)17-5-2)14(16)18-6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3/b8-7+
InChIKeyZAJWAMURCKTXIS-BQYQJAHWSA-N
MW254.33 g/mol
LogP2.64
Rot. Bonds9

About diethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate

diethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate (PubChem CID 11118614) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate
PubChem CID11118614
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate
SMILESC=C/C=C/CCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-4-7-8-9-10-11-12(13(15)17-5-2)14(16)18-6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3/b8-7+
InChIKeyZAJWAMURCKTXIS-BQYQJAHWSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4E)-hepta-4,6-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate (CID 11118614) is diethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate is C=C/C=C/CCCC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate?
The InChIKey is ZAJWAMURCKTXIS-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-7-8-9-10-11-12(13(15)17-5-2)14(16)18-6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3/b8-7+.
What are the key properties of diethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate?
diethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate is sourced from PubChem (CID 11118614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).