2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane

C22H34O2 — CID 101312794

IUPAC2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane
SMILESCCCC/C=C/CCCCCCc1ccc(OCC2(C)CO2)cc1
InChIInChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)23-18-22(2)19-24-22/h6-7,14-17H,3-5,8-13,18-19H2,1-2H3/b7-6+
InChIKeyKAZVLEQRQQBJCX-VOTSOKGWSA-N
MW330.51 g/mol
LogP6.09
Rot. Bonds13

About 2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane

2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane (PubChem CID 101312794) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane.

Molecular Properties

Compound Name2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane
PubChem CID101312794
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane
SMILESCCCC/C=C/CCCCCCc1ccc(OCC2(C)CO2)cc1
InChIInChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)23-18-22(2)19-24-22/h6-7,14-17H,3-5,8-13,18-19H2,1-2H3/b7-6+
InChIKeyKAZVLEQRQQBJCX-VOTSOKGWSA-N
XLogP6.09
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
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'}

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Related Compounds

2-methyl-2-[[4-[(E)-tridec-5-enyl]phenoxy]methyl]oxirane
CID 101312863
2-methyl-2-[[4-[(E)-tridec-4-enyl]phenoxy]methyl]oxirane
CID 101312862
2-methyl-2-[[4-[(E)-pentadec-11-enyl]phenoxy]methyl]oxirane
CID 101313027
2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313109
2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane
CID 101312947
2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane
CID 101312931
2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane
CID 101312852
2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313191
2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane
CID 101313295
2-[[3-[(E)-dodec-8-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312784
2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313180
2-[[2-[(E)-hexadec-11-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313086

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane?
The IUPAC name of 2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane (CID 101312794) is 2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane.
What is the SMILES notation for 2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane?
The canonical SMILES for 2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane is CCCC/C=C/CCCCCCc1ccc(OCC2(C)CO2)cc1.
What is the InChIKey of 2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane?
The InChIKey is KAZVLEQRQQBJCX-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)23-18-22(2)19-24-22/h6-7,14-17H,3-5,8-13,18-19H2,1-2H3/b7-6+.
What are the key properties of 2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane?
2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane has a molecular weight of 330.51 g/mol, XLogP of 6.09, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane is sourced from PubChem (CID 101312794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).