[(E)-oct-3-en-2-yl] octanoate

C16H30O2 — CID 5353146

IUPAC[(E)-oct-3-en-2-yl] octanoate
SMILESCCCC/C=C/C(C)OC(=O)CCCCCCC
InChIInChI=1S/C16H30O2/c1-4-6-8-10-12-14-16(17)18-15(3)13-11-9-7-5-2/h11,13,15H,4-10,12,14H2,1-3H3/b13-11+
InChIKeyYLCXQAGJQBBVIX-ACCUITESSA-N
MW254.41 g/mol
LogP5.03
Rot. Bonds11

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

[(E)-oct-3-en-2-yl] octanoate (PubChem CID 5353146) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is [(E)-oct-3-en-2-yl] octanoate.

Molecular Properties

Compound Name[(E)-oct-3-en-2-yl] octanoate
PubChem CID5353146
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name[(E)-oct-3-en-2-yl] octanoate
SMILESCCCC/C=C/C(C)OC(=O)CCCCCCC
InChIInChI=1S/C16H30O2/c1-4-6-8-10-12-14-16(17)18-15(3)13-11-9-7-5-2/h11,13,15H,4-10,12,14H2,1-3H3/b13-11+
InChIKeyYLCXQAGJQBBVIX-ACCUITESSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-oct-3-en-2-yl] octanoate?
The IUPAC name of [(E)-oct-3-en-2-yl] octanoate (CID 5353146) is [(E)-oct-3-en-2-yl] octanoate.
What is the SMILES notation for [(E)-oct-3-en-2-yl] octanoate?
The canonical SMILES for [(E)-oct-3-en-2-yl] octanoate is CCCC/C=C/C(C)OC(=O)CCCCCCC.
What is the InChIKey of [(E)-oct-3-en-2-yl] octanoate?
The InChIKey is YLCXQAGJQBBVIX-ACCUITESSA-N. The full InChI is InChI=1S/C16H30O2/c1-4-6-8-10-12-14-16(17)18-15(3)13-11-9-7-5-2/h11,13,15H,4-10,12,14H2,1-3H3/b13-11+.
What are the key properties of [(E)-oct-3-en-2-yl] octanoate?
[(E)-oct-3-en-2-yl] octanoate has a molecular weight of 254.41 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-3-en-2-yl] octanoate is sourced from PubChem (CID 5353146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).