2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane

C23H36O2 — CID 101312852

IUPAC2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane
SMILESCCCCCC/C=C/CCCCCc1cccc(OCC2(C)CO2)c1
InChIInChI=1S/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-15-21-16-14-17-22(18-21)24-19-23(2)20-25-23/h8-9,14,16-18H,3-7,10-13,15,19-20H2,1-2H3/b9-8+
InChIKeyCBNUAOJUGFHOOJ-CMDGGOBGSA-N
MW344.54 g/mol
LogP6.48
Rot. Bonds14

About 2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane

2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane (PubChem CID 101312852) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane
PubChem CID101312852
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane
SMILESCCCCCC/C=C/CCCCCc1cccc(OCC2(C)CO2)c1
InChIInChI=1S/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-15-21-16-14-17-22(18-21)24-19-23(2)20-25-23/h8-9,14,16-18H,3-7,10-13,15,19-20H2,1-2H3/b9-8+
InChIKeyCBNUAOJUGFHOOJ-CMDGGOBGSA-N
XLogP6.48
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
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)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313191
2-methyl-2-[[3-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane
CID 101313295
2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane
CID 101312931
2-[[3-[(E)-dodec-8-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312784
2-[[3-[(E)-hexadec-14-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313104
2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312521
2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane
CID 101313301
2-methyl-2-[[4-[(E)-tridec-5-enyl]phenoxy]methyl]oxirane
CID 101312863
2-[[3-[(E)-hept-3-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312519
2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312794
2-methyl-2-[[4-[(E)-tridec-4-enyl]phenoxy]methyl]oxirane
CID 101312862
2-[[4-[(E)-hexadec-4-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313109

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane (CID 101312852) is 2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane is CCCCCC/C=C/CCCCCc1cccc(OCC2(C)CO2)c1.
What is the InChIKey of 2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane?
The InChIKey is CBNUAOJUGFHOOJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-15-21-16-14-17-22(18-21)24-19-23(2)20-25-23/h8-9,14,16-18H,3-7,10-13,15,19-20H2,1-2H3/b9-8+.
What are the key properties of 2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane?
2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane has a molecular weight of 344.54 g/mol, XLogP of 6.48, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101312852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).