2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane

C22H34O2 — CID 101312820

IUPAC2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane
SMILESCC/C=C/CCCCCCCCCc1cccc(OCC2CO2)c1
InChIInChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-20-15-13-16-21(17-20)23-18-22-19-24-22/h3-4,13,15-17,22H,2,5-12,14,18-19H2,1H3/b4-3+
InChIKeyJOJPNNBNYFXOHN-ONEGZZNKSA-N
MW330.51 g/mol
LogP6.09
Rot. Bonds14

About 2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane

2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane (PubChem CID 101312820) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane
PubChem CID101312820
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane
SMILESCC/C=C/CCCCCCCCCc1cccc(OCC2CO2)c1
InChIInChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-20-15-13-16-21(17-20)23-18-22-19-24-22/h3-4,13,15-17,22H,2,5-12,14,18-19H2,1H3/b4-3+
InChIKeyJOJPNNBNYFXOHN-ONEGZZNKSA-N
XLogP6.09
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.09
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'}

Analyze 2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-hexadec-5-enyl]phenoxy]methyl]oxirane
CID 101313050
2-[[3-[(E)-undec-7-enyl]phenoxy]methyl]oxirane
CID 101312689
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)-octadec-14-enyl]phenoxy]methyl]oxirane
CID 101313247
2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane
CID 101312541
2-[(3-tetradec-13-enylphenoxy)methyl]oxirane
CID 101312896
2-[[4-[(E)-octadec-15-enyl]phenoxy]methyl]oxirane
CID 101313265
2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane
CID 101312580
2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313163

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane (CID 101312820) is 2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane is CC/C=C/CCCCCCCCCc1cccc(OCC2CO2)c1.
What is the InChIKey of 2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane?
The InChIKey is JOJPNNBNYFXOHN-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-20-15-13-16-21(17-20)23-18-22-19-24-22/h3-4,13,15-17,22H,2,5-12,14,18-19H2,1H3/b4-3+.
What are the key properties of 2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane?
2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane has a molecular weight of 330.51 g/mol, XLogP of 6.09, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101312820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).