2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane

C28H46O2 — CID 101313295

IUPAC2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane
SMILESCCCCCC/C=C/CCCCCCCCCCc1cccc(OCC2(C)CO2)c1
InChIInChI=1S/C28H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26-21-19-22-27(23-26)29-24-28(2)25-30-28/h8-9,19,21-23H,3-7,10-18,20,24-25H2,1-2H3/b9-8+
InChIKeyVRRCUCHDEMPKOU-CMDGGOBGSA-N
MW414.67 g/mol
LogP8.43
Rot. Bonds19

About 2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane

2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane (PubChem CID 101313295) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is 2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane
PubChem CID101313295
Molecular FormulaC28H46O2
Molecular Weight414.67 g/mol
Exact Mass414.35
IUPAC Name2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane
SMILESCCCCCC/C=C/CCCCCCCCCCc1cccc(OCC2(C)CO2)c1
InChIInChI=1S/C28H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26-21-19-22-27(23-26)29-24-28(2)25-30-28/h8-9,19,21-23H,3-7,10-18,20,24-25H2,1-2H3/b9-8+
InChIKeyVRRCUCHDEMPKOU-CMDGGOBGSA-N
XLogP8.43
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 58.43
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-[[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)-tetradec-9-enyl]phenoxy]methyl]oxirane
CID 101312931
2-[[3-[(E)-dodec-8-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312784
2-[[3-[(E)-hexadec-14-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313104
2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312521
2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane
CID 101313301
2-methyl-2-[[4-[(E)-tridec-5-enyl]phenoxy]methyl]oxirane
CID 101312863
2-[[3-[(E)-hept-3-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312519
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane (CID 101313295) is 2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane is CCCCCC/C=C/CCCCCCCCCCc1cccc(OCC2(C)CO2)c1.
What is the InChIKey of 2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane?
The InChIKey is VRRCUCHDEMPKOU-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26-21-19-22-27(23-26)29-24-28(2)25-30-28/h8-9,19,21-23H,3-7,10-18,20,24-25H2,1-2H3/b9-8+.
What are the key properties of 2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane?
2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane has a molecular weight of 414.67 g/mol, XLogP of 8.43, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101313295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).