2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane

C26H42O2 — CID 101313109

IUPAC2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane
SMILESCCCCCCCCCCC/C=C/CCCc1ccc(OCC2(C)CO2)cc1
InChIInChI=1S/C26H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-20-25(21-19-24)27-22-26(2)23-28-26/h13-14,18-21H,3-12,15-17,22-23H2,1-2H3/b14-13+
InChIKeyIEOVCWXCUYMEMM-BUHFOSPRSA-N
MW386.62 g/mol
LogP7.65
Rot. Bonds17

About 2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane

2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane (PubChem CID 101313109) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane.

Molecular Properties

Compound Name2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane
PubChem CID101313109
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane
SMILESCCCCCCCCCCC/C=C/CCCc1ccc(OCC2(C)CO2)cc1
InChIInChI=1S/C26H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-20-25(21-19-24)27-22-26(2)23-28-26/h13-14,18-21H,3-12,15-17,22-23H2,1-2H3/b14-13+
InChIKeyIEOVCWXCUYMEMM-BUHFOSPRSA-N
XLogP7.65
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
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-methyl-2-[[4-[(E)-tridec-4-enyl]phenoxy]methyl]oxirane
CID 101312862
2-methyl-2-[[4-[(E)-tridec-5-enyl]phenoxy]methyl]oxirane
CID 101312863
2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312794
2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane
CID 101313027
2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane
CID 101312947
2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane
CID 101312852
2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313191
2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane
CID 101313295
2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane
CID 101312931
2-[[3-[(E)-dodec-8-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312784
2-[(4-butoxyphenoxy)methyl]-2-methyloxirane
CID 88976986
2-[[2-[(E)-heptadec-3-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313171

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane?
The IUPAC name of 2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane (CID 101313109) is 2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane.
What is the SMILES notation for 2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane?
The canonical SMILES for 2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane is CCCCCCCCCCC/C=C/CCCc1ccc(OCC2(C)CO2)cc1.
What is the InChIKey of 2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane?
The InChIKey is IEOVCWXCUYMEMM-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-20-25(21-19-24)27-22-26(2)23-28-26/h13-14,18-21H,3-12,15-17,22-23H2,1-2H3/b14-13+.
What are the key properties of 2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane?
2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane has a molecular weight of 386.62 g/mol, XLogP of 7.65, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane is sourced from PubChem (CID 101313109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).