2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane

C24H38O2 — CID 101312931

IUPAC2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane
SMILESCCCC/C=C/CCCCCCCCc1cccc(OCC2(C)CO2)c1
InChIInChI=1S/C24H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-22-17-15-18-23(19-22)25-20-24(2)21-26-24/h6-7,15,17-19H,3-5,8-14,16,20-21H2,1-2H3/b7-6+
InChIKeyUODVECHYWSHWQY-VOTSOKGWSA-N
MW358.57 g/mol
LogP6.87
Rot. Bonds15

About 2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane

2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane (PubChem CID 101312931) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is 2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane
PubChem CID101312931
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane
SMILESCCCC/C=C/CCCCCCCCc1cccc(OCC2(C)CO2)c1
InChIInChI=1S/C24H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-22-17-15-18-23(19-22)25-20-24(2)21-26-24/h6-7,15,17-19H,3-5,8-14,16,20-21H2,1-2H3/b7-6+
InChIKeyUODVECHYWSHWQY-VOTSOKGWSA-N
XLogP6.87
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 56.87
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-[[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-[[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-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312794
2-[[3-[(E)-hept-3-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312519
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-[[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)-tetradec-9-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane (CID 101312931) is 2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane is CCCC/C=C/CCCCCCCCc1cccc(OCC2(C)CO2)c1.
What is the InChIKey of 2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane?
The InChIKey is UODVECHYWSHWQY-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-22-17-15-18-23(19-22)25-20-24(2)21-26-24/h6-7,15,17-19H,3-5,8-14,16,20-21H2,1-2H3/b7-6+.
What are the key properties of 2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane?
2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane has a molecular weight of 358.57 g/mol, XLogP of 6.87, 15 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)-tetradec-9-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101312931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).