diethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate

C16H28O4 — CID 5385621

IUPACdiethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate
SMILESCCCCC/C=C/C(CC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H28O4/c1-5-9-10-11-12-13-16(6-2,14(17)19-7-3)15(18)20-8-4/h12-13H,5-11H2,1-4H3/b13-12+
InChIKeyHRHBZYAPUYNKKB-OUKQBFOZSA-N
MW284.40 g/mol
LogP3.65
Rot. Bonds10

About diethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate

diethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate (PubChem CID 5385621) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is diethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate
PubChem CID5385621
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namediethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate
SMILESCCCCC/C=C/C(CC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H28O4/c1-5-9-10-11-12-13-16(6-2,14(17)19-7-3)15(18)20-8-4/h12-13H,5-11H2,1-4H3/b13-12+
InChIKeyHRHBZYAPUYNKKB-OUKQBFOZSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.65
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate?
The IUPAC name of diethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate (CID 5385621) is diethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate is CCCCC/C=C/C(CC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate?
The InChIKey is HRHBZYAPUYNKKB-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-9-10-11-12-13-16(6-2,14(17)19-7-3)15(18)20-8-4/h12-13H,5-11H2,1-4H3/b13-12+.
What are the key properties of diethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate?
diethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-[(E)-hept-1-enyl]propanedioate is sourced from PubChem (CID 5385621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).