diethyl 2-[(E)-oct-3-en-2-yl]propanedioate

C15H26O4 — CID 11369249

IUPACdiethyl 2-[(E)-oct-3-en-2-yl]propanedioate
SMILESCCCC/C=C/C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-5-8-9-10-11-12(4)13(14(16)18-6-2)15(17)19-7-3/h10-13H,5-9H2,1-4H3/b11-10+
InChIKeyPFHHJUDCUDWUMP-ZHACJKMWSA-N
MW270.37 g/mol
LogP3.11
Rot. Bonds9

About diethyl 2-[(E)-oct-3-en-2-yl]propanedioate

diethyl 2-[(E)-oct-3-en-2-yl]propanedioate (PubChem CID 11369249) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is diethyl 2-[(E)-oct-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-oct-3-en-2-yl]propanedioate
PubChem CID11369249
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namediethyl 2-[(E)-oct-3-en-2-yl]propanedioate
SMILESCCCC/C=C/C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-5-8-9-10-11-12(4)13(14(16)18-6-2)15(17)19-7-3/h10-13H,5-9H2,1-4H3/b11-10+
InChIKeyPFHHJUDCUDWUMP-ZHACJKMWSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.11
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-[(E)-oct-3-en-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(E)-oct-3-en-2-yl]propanedioate (CID 11369249) is diethyl 2-[(E)-oct-3-en-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-oct-3-en-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-oct-3-en-2-yl]propanedioate is CCCC/C=C/C(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-oct-3-en-2-yl]propanedioate?
The InChIKey is PFHHJUDCUDWUMP-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-8-9-10-11-12(4)13(14(16)18-6-2)15(17)19-7-3/h10-13H,5-9H2,1-4H3/b11-10+.
What are the key properties of diethyl 2-[(E)-oct-3-en-2-yl]propanedioate?
diethyl 2-[(E)-oct-3-en-2-yl]propanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-oct-3-en-2-yl]propanedioate is sourced from PubChem (CID 11369249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).