2-[[(E)-pentadec-3-enoxy]methyl]oxirane

C18H34O2 — CID 22925562

IUPAC2-[[(E)-pentadec-3-enoxy]methyl]oxirane
SMILESCCCCCCCCCCC/C=C/CCOCC1CO1
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-18-17-20-18/h12-13,18H,2-11,14-17H2,1H3/b13-12+
InChIKeyGNNHGXRETBSBMR-OUKQBFOZSA-N
MW282.47 g/mol
LogP5.27
Rot. Bonds15

About 2-[[(E)-pentadec-3-enoxy]methyl]oxirane

2-[[(E)-pentadec-3-enoxy]methyl]oxirane (PubChem CID 22925562) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 2-[[(E)-pentadec-3-enoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[(E)-pentadec-3-enoxy]methyl]oxirane
PubChem CID22925562
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name2-[[(E)-pentadec-3-enoxy]methyl]oxirane
SMILESCCCCCCCCCCC/C=C/CCOCC1CO1
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-18-17-20-18/h12-13,18H,2-11,14-17H2,1H3/b13-12+
InChIKeyGNNHGXRETBSBMR-OUKQBFOZSA-N
XLogP5.27
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.27
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-pentadec-3-enoxy]methyl]oxirane?
The IUPAC name of 2-[[(E)-pentadec-3-enoxy]methyl]oxirane (CID 22925562) is 2-[[(E)-pentadec-3-enoxy]methyl]oxirane.
What is the SMILES notation for 2-[[(E)-pentadec-3-enoxy]methyl]oxirane?
The canonical SMILES for 2-[[(E)-pentadec-3-enoxy]methyl]oxirane is CCCCCCCCCCC/C=C/CCOCC1CO1.
What is the InChIKey of 2-[[(E)-pentadec-3-enoxy]methyl]oxirane?
The InChIKey is GNNHGXRETBSBMR-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-18-17-20-18/h12-13,18H,2-11,14-17H2,1H3/b13-12+.
What are the key properties of 2-[[(E)-pentadec-3-enoxy]methyl]oxirane?
2-[[(E)-pentadec-3-enoxy]methyl]oxirane has a molecular weight of 282.47 g/mol, XLogP of 5.27, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-pentadec-3-enoxy]methyl]oxirane is sourced from PubChem (CID 22925562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).