2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane

C27H44O2 — CID 101313265

IUPAC2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane
SMILESCC/C=C/CCCCCCCCCCCCCCc1ccc(OCC2CO2)cc1
InChIInChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21-26(22-20-25)28-23-27-24-29-27/h3-4,19-22,27H,2,5-18,23-24H2,1H3/b4-3+
InChIKeyKOBFJLUAEOEKHB-ONEGZZNKSA-N
MW400.65 g/mol
LogP8.04
Rot. Bonds19

About 2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane

2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane (PubChem CID 101313265) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane
PubChem CID101313265
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane
SMILESCC/C=C/CCCCCCCCCCCCCCc1ccc(OCC2CO2)cc1
InChIInChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21-26(22-20-25)28-23-27-24-29-27/h3-4,19-22,27H,2,5-18,23-24H2,1H3/b4-3+
InChIKeyKOBFJLUAEOEKHB-ONEGZZNKSA-N
XLogP8.04
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.04
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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Related Compounds

2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313163
2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane
CID 101312987
2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane
CID 101312820
2-[(4-decylphenoxy)methyl]oxirane
CID 57169854
2-[(4-hept-6-enylphenoxy)methyl]oxirane
CID 101312510
2-[[3-[(E)-dodec-6-enyl]phenoxy]methyl]oxirane
CID 101312749
2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane
CID 101313050
2-[[3-[(E)-octadec-10-enyl]phenoxy]methyl]oxirane
CID 101313243
2-[[3-[(E)-undec-7-enyl]phenoxy]methyl]oxirane
CID 101312689
2-[[3-[(E)-heptadec-6-enyl]phenoxy]methyl]oxirane
CID 101313142
2-[[3-[(E)-heptadec-10-enyl]phenoxy]methyl]oxirane
CID 101313146
2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane
CID 101313247

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane (CID 101313265) is 2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane is CC/C=C/CCCCCCCCCCCCCCc1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane?
The InChIKey is KOBFJLUAEOEKHB-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21-26(22-20-25)28-23-27-24-29-27/h3-4,19-22,27H,2,5-18,23-24H2,1H3/b4-3+.
What are the key properties of 2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane?
2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane has a molecular weight of 400.65 g/mol, XLogP of 8.04, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101313265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).