2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane

C27H44O2 — CID 101313228

IUPAC2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane
SMILESCCCCC/C=C/CCCCCCCCCCCc1ccccc1OCC1CO1
InChIInChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-19-22-27(25)29-24-26-23-28-26/h6-7,18-19,21-22,26H,2-5,8-17,20,23-24H2,1H3/b7-6+
InChIKeyHWDANQCBUHRKPS-VOTSOKGWSA-N
MW400.65 g/mol
LogP8.04
Rot. Bonds19

About 2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane

2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane (PubChem CID 101313228) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane
PubChem CID101313228
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane
SMILESCCCCC/C=C/CCCCCCCCCCCc1ccccc1OCC1CO1
InChIInChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-19-22-27(25)29-24-26-23-28-26/h6-7,18-19,21-22,26H,2-5,8-17,20,23-24H2,1H3/b7-6+
InChIKeyHWDANQCBUHRKPS-VOTSOKGWSA-N
XLogP8.04
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.04
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-[[2-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313131
2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane
CID 101312807
2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane
CID 101312734
2-[(2-non-8-enylphenoxy)methyl]oxirane
CID 101312578
1-ethoxy-2-nonylbenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88512513
2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313163
2-methyl-2-[[2-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane
CID 101313278
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)-heptadec-10-enyl]phenoxy]methyl]oxirane
CID 101313146

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane (CID 101313228) is 2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane is CCCCC/C=C/CCCCCCCCCCCc1ccccc1OCC1CO1.
What is the InChIKey of 2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane?
The InChIKey is HWDANQCBUHRKPS-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-19-22-27(25)29-24-26-23-28-26/h6-7,18-19,21-22,26H,2-5,8-17,20,23-24H2,1H3/b7-6+.
What are the key properties of 2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane?
2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane has a molecular weight of 400.65 g/mol, XLogP of 8.04, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101313228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).