2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane

C28H46O2 — CID 101313301

IUPAC2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane
SMILESC=CCCCCCCCCCCCCCCCCc1cccc(OCC2(C)CO2)c1
InChIInChI=1S/C28H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26-21-19-22-27(23-26)29-24-28(2)25-30-28/h3,19,21-23H,1,4-18,20,24-25H2,2H3
InChIKeyAFFBFYKFGQVYLV-UHFFFAOYSA-N
MW414.67 g/mol
LogP8.43
Rot. Bonds20

About 2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane

2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane (PubChem CID 101313301) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is 2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane
PubChem CID101313301
Molecular FormulaC28H46O2
Molecular Weight414.67 g/mol
Exact Mass414.35
IUPAC Name2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane
SMILESC=CCCCCCCCCCCCCCCCCc1cccc(OCC2(C)CO2)c1
InChIInChI=1S/C28H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26-21-19-22-27(23-26)29-24-28(2)25-30-28/h3,19,21-23H,1,4-18,20,24-25H2,2H3
InChIKeyAFFBFYKFGQVYLV-UHFFFAOYSA-N
XLogP8.43
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 58.43
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-but-3-enylphenoxy)methyl]-2-methyloxirane
CID 101312435
2-[[3-[(E)-hexadec-14-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313104
2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane
CID 101312852
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)-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)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312521
2-[[3-[(E)-hept-3-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312519
2-methyl-2-[[3-[(2-methyloxiran-2-yl)methoxy]phenoxy]methyl]oxirane
CID 20706940
2-[(3-tetradec-13-enylphenoxy)methyl]oxirane
CID 101312896
2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane
CID 101312846

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane?
The IUPAC name of 2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane (CID 101313301) is 2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane.
What is the SMILES notation for 2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane?
The canonical SMILES for 2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane is C=CCCCCCCCCCCCCCCCCc1cccc(OCC2(C)CO2)c1.
What is the InChIKey of 2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane?
The InChIKey is AFFBFYKFGQVYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26-21-19-22-27(23-26)29-24-28(2)25-30-28/h3,19,21-23H,1,4-18,20,24-25H2,2H3.
What are the key properties of 2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane?
2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane has a molecular weight of 414.67 g/mol, XLogP of 8.43, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane is sourced from PubChem (CID 101313301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).