2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane

C24H38O2 — CID 101312987

IUPAC2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane
SMILESC/C=C/CCCCCCCCCCCCc1ccc(OCC2CO2)cc1
InChIInChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)25-20-24-21-26-24/h2-3,16-19,24H,4-15,20-21H2,1H3/b3-2+
InChIKeyKAOQDQQSHSURKL-NSCUHMNNSA-N
MW358.57 g/mol
LogP6.87
Rot. Bonds16

About 2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane

2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane (PubChem CID 101312987) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is 2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane
PubChem CID101312987
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane
SMILESC/C=C/CCCCCCCCCCCCc1ccc(OCC2CO2)cc1
InChIInChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)25-20-24-21-26-24/h2-3,16-19,24H,4-15,20-21H2,1H3/b3-2+
InChIKeyKAOQDQQSHSURKL-NSCUHMNNSA-N
XLogP6.87
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 56.87
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-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313163
2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane
CID 101312541
2-[(4-hept-6-enylphenoxy)methyl]oxirane
CID 101312510
2-[(4-decylphenoxy)methyl]oxirane
CID 57169854
trimethoxy-[4-[4-(oxiran-2-ylmethoxy)phenyl]butyl]silane
CID 139921264
2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane
CID 101312947
2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane
CID 101312820
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane (CID 101312987) is 2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane is C/C=C/CCCCCCCCCCCCc1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane?
The InChIKey is KAOQDQQSHSURKL-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)25-20-24-21-26-24/h2-3,16-19,24H,4-15,20-21H2,1H3/b3-2+.
What are the key properties of 2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane?
2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane has a molecular weight of 358.57 g/mol, XLogP of 6.87, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101312987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).