2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane

C25H40O2 — CID 101313050

IUPAC2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane
SMILESCCCCCCCCCC/C=C/CCCCc1cccc(OCC2CO2)c1
InChIInChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-18-16-19-24(20-23)26-21-25-22-27-25/h11-12,16,18-20,25H,2-10,13-15,17,21-22H2,1H3/b12-11+
InChIKeyMLRQBGKYQFMCQR-VAWYXSNFSA-N
MW372.59 g/mol
LogP7.26
Rot. Bonds17

About 2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane

2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane (PubChem CID 101313050) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane
PubChem CID101313050
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane
SMILESCCCCCCCCCC/C=C/CCCCc1cccc(OCC2CO2)c1
InChIInChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-18-16-19-24(20-23)26-21-25-22-27-25/h11-12,16,18-20,25H,2-10,13-15,17,21-22H2,1H3/b12-11+
InChIKeyMLRQBGKYQFMCQR-VAWYXSNFSA-N
XLogP7.26
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
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-[[3-[(E)-heptadec-6-enyl]phenoxy]methyl]oxirane
CID 101313142
2-[[3-[(E)-dodec-6-enyl]phenoxy]methyl]oxirane
CID 101312749
2-[[3-[(E)-octadec-10-enyl]phenoxy]methyl]oxirane
CID 101313243
2-[[3-[(E)-heptadec-10-enyl]phenoxy]methyl]oxirane
CID 101313146
2-[[3-[(E)-undec-7-enyl]phenoxy]methyl]oxirane
CID 101312689
2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane
CID 101313247
2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane
CID 101312820
2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane
CID 101312580
2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane
CID 101312541
2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313163
2-[(3-tetradec-13-enylphenoxy)methyl]oxirane
CID 101312896
2-[[3-[(E)-octadec-1-enyl]phenoxy]methyl]oxirane
CID 101313234

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane (CID 101313050) is 2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane is CCCCCCCCCC/C=C/CCCCc1cccc(OCC2CO2)c1.
What is the InChIKey of 2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane?
The InChIKey is MLRQBGKYQFMCQR-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-18-16-19-24(20-23)26-21-25-22-27-25/h11-12,16,18-20,25H,2-10,13-15,17,21-22H2,1H3/b12-11+.
What are the key properties of 2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane?
2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane has a molecular weight of 372.59 g/mol, XLogP of 7.26, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101313050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).