diethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate

C16H26O4 — CID 10989691

IUPACdiethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate
SMILESCCOC(=O)C(CCC/C=C/C=C(C)C)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-5-19-15(17)14(16(18)20-6-2)12-10-8-7-9-11-13(3)4/h7,9,11,14H,5-6,8,10,12H2,1-4H3/b9-7+
InChIKeyMXZNYQLVIKOPSN-VQHVLOKHSA-N
MW282.38 g/mol
LogP3.42
Rot. Bonds9

About diethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate

diethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate (PubChem CID 10989691) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is diethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate
PubChem CID10989691
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namediethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate
SMILESCCOC(=O)C(CCC/C=C/C=C(C)C)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-5-19-15(17)14(16(18)20-6-2)12-10-8-7-9-11-13(3)4/h7,9,11,14H,5-6,8,10,12H2,1-4H3/b9-7+
InChIKeyMXZNYQLVIKOPSN-VQHVLOKHSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.42
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)-7-methylocta-4,6-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate (CID 10989691) is diethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate is CCOC(=O)C(CCC/C=C/C=C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate?
The InChIKey is MXZNYQLVIKOPSN-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-19-15(17)14(16(18)20-6-2)12-10-8-7-9-11-13(3)4/h7,9,11,14H,5-6,8,10,12H2,1-4H3/b9-7+.
What are the key properties of diethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate?
diethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate is sourced from PubChem (CID 10989691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).