2-[[(E)-octadec-1-enoxy]methyl]oxirane

C21H40O2 — CID 21225252

IUPAC2-[[(E)-octadec-1-enoxy]methyl]oxirane
SMILESCCCCCCCCCCCCCCCC/C=C/OCC1CO1
InChIInChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21-20-23-21/h17-18,21H,2-16,19-20H2,1H3/b18-17+
InChIKeySDNUNGOAWMMVPP-ISLYRVAYSA-N
MW324.55 g/mol
LogP6.79
Rot. Bonds18

About 2-[[(E)-octadec-1-enoxy]methyl]oxirane

2-[[(E)-octadec-1-enoxy]methyl]oxirane (PubChem CID 21225252) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 2-[[(E)-octadec-1-enoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[(E)-octadec-1-enoxy]methyl]oxirane
PubChem CID21225252
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name2-[[(E)-octadec-1-enoxy]methyl]oxirane
SMILESCCCCCCCCCCCCCCCC/C=C/OCC1CO1
InChIInChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21-20-23-21/h17-18,21H,2-16,19-20H2,1H3/b18-17+
InChIKeySDNUNGOAWMMVPP-ISLYRVAYSA-N
XLogP6.79
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-octadec-1-enoxy]methyl]oxirane?
The IUPAC name of 2-[[(E)-octadec-1-enoxy]methyl]oxirane (CID 21225252) is 2-[[(E)-octadec-1-enoxy]methyl]oxirane.
What is the SMILES notation for 2-[[(E)-octadec-1-enoxy]methyl]oxirane?
The canonical SMILES for 2-[[(E)-octadec-1-enoxy]methyl]oxirane is CCCCCCCCCCCCCCCC/C=C/OCC1CO1.
What is the InChIKey of 2-[[(E)-octadec-1-enoxy]methyl]oxirane?
The InChIKey is SDNUNGOAWMMVPP-ISLYRVAYSA-N. The full InChI is InChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21-20-23-21/h17-18,21H,2-16,19-20H2,1H3/b18-17+.
What are the key properties of 2-[[(E)-octadec-1-enoxy]methyl]oxirane?
2-[[(E)-octadec-1-enoxy]methyl]oxirane has a molecular weight of 324.55 g/mol, XLogP of 6.79, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-octadec-1-enoxy]methyl]oxirane is sourced from PubChem (CID 21225252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).