1-[(E)-4-octoxybut-2-enoxy]octane

C20H40O2 — CID 15017869

IUPAC1-[(E)-4-octoxybut-2-enoxy]octane
SMILESCCCCCCCCOC/C=C/COCCCCCCCC
InChIInChI=1S/C20H40O2/c1-3-5-7-9-11-13-17-21-19-15-16-20-22-18-14-12-10-8-6-4-2/h15-16H,3-14,17-20H2,1-2H3/b16-15+
InChIKeyXJXLVGQDLWHPIO-FOCLMDBBSA-N
MW312.54 g/mol
LogP6.30
Rot. Bonds18

About 1-[(E)-4-octoxybut-2-enoxy]octane

1-[(E)-4-octoxybut-2-enoxy]octane (PubChem CID 15017869) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 1-[(E)-4-octoxybut-2-enoxy]octane.

Molecular Properties

Compound Name1-[(E)-4-octoxybut-2-enoxy]octane
PubChem CID15017869
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name1-[(E)-4-octoxybut-2-enoxy]octane
SMILESCCCCCCCCOC/C=C/COCCCCCCCC
InChIInChI=1S/C20H40O2/c1-3-5-7-9-11-13-17-21-19-15-16-20-22-18-14-12-10-8-6-4-2/h15-16H,3-14,17-20H2,1-2H3/b16-15+
InChIKeyXJXLVGQDLWHPIO-FOCLMDBBSA-N
XLogP6.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.30
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 1-[(E)-4-octoxybut-2-enoxy]octane?
The IUPAC name of 1-[(E)-4-octoxybut-2-enoxy]octane (CID 15017869) is 1-[(E)-4-octoxybut-2-enoxy]octane.
What is the SMILES notation for 1-[(E)-4-octoxybut-2-enoxy]octane?
The canonical SMILES for 1-[(E)-4-octoxybut-2-enoxy]octane is CCCCCCCCOC/C=C/COCCCCCCCC.
What is the InChIKey of 1-[(E)-4-octoxybut-2-enoxy]octane?
The InChIKey is XJXLVGQDLWHPIO-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H40O2/c1-3-5-7-9-11-13-17-21-19-15-16-20-22-18-14-12-10-8-6-4-2/h15-16H,3-14,17-20H2,1-2H3/b16-15+.
What are the key properties of 1-[(E)-4-octoxybut-2-enoxy]octane?
1-[(E)-4-octoxybut-2-enoxy]octane has a molecular weight of 312.54 g/mol, XLogP of 6.30, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-octoxybut-2-enoxy]octane is sourced from PubChem (CID 15017869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).