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

C25H40O2 — CID 101313027

IUPAC2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane
SMILESCCC/C=C/CCCCCCCCCCc1ccc(OCC2(C)CO2)cc1
InChIInChI=1S/C25H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-19-24(20-18-23)26-21-25(2)22-27-25/h5-6,17-20H,3-4,7-16,21-22H2,1-2H3/b6-5+
InChIKeyLHPGPCZOYJCRNJ-AATRIKPKSA-N
MW372.59 g/mol
LogP7.26
Rot. Bonds16

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

2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane (PubChem CID 101313027) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane
PubChem CID101313027
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane
SMILESCCC/C=C/CCCCCCCCCCc1ccc(OCC2(C)CO2)cc1
InChIInChI=1S/C25H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-19-24(20-18-23)26-21-25(2)22-27-25/h5-6,17-20H,3-4,7-16,21-22H2,1-2H3/b6-5+
InChIKeyLHPGPCZOYJCRNJ-AATRIKPKSA-N
XLogP7.26
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.26
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-5-enyl]phenoxy]methyl]oxirane
CID 101312863
2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312794
2-methyl-2-[[4-[(E)-tridec-4-enyl]phenoxy]methyl]oxirane
CID 101312862
2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313109
2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane
CID 101312947
2-[[3-[(E)-dodec-8-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312784
2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane
CID 101312931
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-[[3-[(E)-hept-3-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312519
2-[[3-[(E)-hexadec-14-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313104

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane (CID 101313027) is 2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane is CCC/C=C/CCCCCCCCCCc1ccc(OCC2(C)CO2)cc1.
What is the InChIKey of 2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane?
The InChIKey is LHPGPCZOYJCRNJ-AATRIKPKSA-N. The full InChI is InChI=1S/C25H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-19-24(20-18-23)26-21-25(2)22-27-25/h5-6,17-20H,3-4,7-16,21-22H2,1-2H3/b6-5+.
What are the key properties of 2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane?
2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane has a molecular weight of 372.59 g/mol, XLogP of 7.26, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101313027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).