2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane

C26H42O2 — CID 101313163

IUPAC2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
SMILESCCCCC/C=C/CCCCCCCCCCc1ccc(OCC2CO2)cc1
InChIInChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-20-25(21-19-24)27-22-26-23-28-26/h6-7,18-21,26H,2-5,8-17,22-23H2,1H3/b7-6+
InChIKeySDSSMWDOFZKHER-VOTSOKGWSA-N
MW386.62 g/mol
LogP7.65
Rot. Bonds18

About 2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane

2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane (PubChem CID 101313163) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
PubChem CID101313163
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
SMILESCCCCC/C=C/CCCCCCCCCCc1ccc(OCC2CO2)cc1
InChIInChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-20-25(21-19-24)27-22-26-23-28-26/h6-7,18-21,26H,2-5,8-17,22-23H2,1H3/b7-6+
InChIKeySDSSMWDOFZKHER-VOTSOKGWSA-N
XLogP7.65
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.65
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)-octadec-15-enyl]phenoxy]methyl]oxirane
CID 101313265
2-[(4-decylphenoxy)methyl]oxirane
CID 57169854
2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane
CID 101312987
2-[[3-[(E)-heptadec-6-enyl]phenoxy]methyl]oxirane
CID 101313142
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)-heptadec-10-enyl]phenoxy]methyl]oxirane
CID 101313146
2-[(4-hept-6-enylphenoxy)methyl]oxirane
CID 101312510
2-[[3-[(E)-undec-7-enyl]phenoxy]methyl]oxirane
CID 101312689
2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane
CID 101313247
2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane
CID 101312820

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane (CID 101313163) is 2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane is CCCCC/C=C/CCCCCCCCCCc1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane?
The InChIKey is SDSSMWDOFZKHER-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-20-25(21-19-24)27-22-26-23-28-26/h6-7,18-21,26H,2-5,8-17,22-23H2,1H3/b7-6+.
What are the key properties of 2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane?
2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane has a molecular weight of 386.62 g/mol, XLogP of 7.65, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101313163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).