2-[(3-tetradec-13-enylphenoxy)methyl]oxirane

C23H36O2 — CID 101312896

IUPAC2-[(3-tetradec-13-enylphenoxy)methyl]oxirane
SMILESC=CCCCCCCCCCCCCc1cccc(OCC2CO2)c1
InChIInChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-16-14-17-22(18-21)24-19-23-20-25-23/h2,14,16-18,23H,1,3-13,15,19-20H2
InChIKeyLZSGASHHRXVROI-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.48
Rot. Bonds16

About 2-[(3-tetradec-13-enylphenoxy)methyl]oxirane

2-[(3-tetradec-13-enylphenoxy)methyl]oxirane (PubChem CID 101312896) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-[(3-tetradec-13-enylphenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-[(3-tetradec-13-enylphenoxy)methyl]oxirane
PubChem CID101312896
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name2-[(3-tetradec-13-enylphenoxy)methyl]oxirane
SMILESC=CCCCCCCCCCCCCc1cccc(OCC2CO2)c1
InChIInChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-16-14-17-22(18-21)24-19-23-20-25-23/h2,14,16-18,23H,1,3-13,15,19-20H2
InChIKeyLZSGASHHRXVROI-UHFFFAOYSA-N
XLogP6.48
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.48
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-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane
CID 101312820
2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane
CID 101312541
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)-undec-7-enyl]phenoxy]methyl]oxirane
CID 101312689
2-[[3-[(E)-heptadec-10-enyl]phenoxy]methyl]oxirane
CID 101313146
2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane
CID 101313247
2-[(4-hept-6-enylphenoxy)methyl]oxirane
CID 101312510
2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane
CID 101313301
2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane
CID 101312580

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tetradec-13-enylphenoxy)methyl]oxirane?
The IUPAC name of 2-[(3-tetradec-13-enylphenoxy)methyl]oxirane (CID 101312896) is 2-[(3-tetradec-13-enylphenoxy)methyl]oxirane.
What is the SMILES notation for 2-[(3-tetradec-13-enylphenoxy)methyl]oxirane?
The canonical SMILES for 2-[(3-tetradec-13-enylphenoxy)methyl]oxirane is C=CCCCCCCCCCCCCc1cccc(OCC2CO2)c1.
What is the InChIKey of 2-[(3-tetradec-13-enylphenoxy)methyl]oxirane?
The InChIKey is LZSGASHHRXVROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-16-14-17-22(18-21)24-19-23-20-25-23/h2,14,16-18,23H,1,3-13,15,19-20H2.
What are the key properties of 2-[(3-tetradec-13-enylphenoxy)methyl]oxirane?
2-[(3-tetradec-13-enylphenoxy)methyl]oxirane has a molecular weight of 344.54 g/mol, XLogP of 6.48, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tetradec-13-enylphenoxy)methyl]oxirane is sourced from PubChem (CID 101312896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).