2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane

C17H24O2 — CID 101312521

IUPAC2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane
SMILESC/C=C/CCCCc1cccc(OCC2(C)CO2)c1
InChIInChI=1S/C17H24O2/c1-3-4-5-6-7-9-15-10-8-11-16(12-15)18-13-17(2)14-19-17/h3-4,8,10-12H,5-7,9,13-14H2,1-2H3/b4-3+
InChIKeyKIUHLCQWYNRRRP-ONEGZZNKSA-N
MW260.38 g/mol
LogP4.14
Rot. Bonds8

About 2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane

2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane (PubChem CID 101312521) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane.

Molecular Properties

Compound Name2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane
PubChem CID101312521
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane
SMILESC/C=C/CCCCc1cccc(OCC2(C)CO2)c1
InChIInChI=1S/C17H24O2/c1-3-4-5-6-7-9-15-10-8-11-16(12-15)18-13-17(2)14-19-17/h3-4,8,10-12H,5-7,9,13-14H2,1-2H3/b4-3+
InChIKeyKIUHLCQWYNRRRP-ONEGZZNKSA-N
XLogP4.14
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.14
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)-hexadec-14-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313104
2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane
CID 101312852
2-[[3-[(E)-dodec-8-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312784
2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane
CID 101312931
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-octadec-17-enylphenoxy)methyl]oxirane
CID 101313301
2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane
CID 101312947
2-[[3-[(E)-but-2-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312434
2-[[3-[(E)-hept-3-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312519
2-[(3-but-3-enylphenoxy)methyl]-2-methyloxirane
CID 101312435
2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane
CID 101312541

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane?
The IUPAC name of 2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane (CID 101312521) is 2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane.
What is the SMILES notation for 2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane?
The canonical SMILES for 2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane is C/C=C/CCCCc1cccc(OCC2(C)CO2)c1.
What is the InChIKey of 2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane?
The InChIKey is KIUHLCQWYNRRRP-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H24O2/c1-3-4-5-6-7-9-15-10-8-11-16(12-15)18-13-17(2)14-19-17/h3-4,8,10-12H,5-7,9,13-14H2,1-2H3/b4-3+.
What are the key properties of 2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane?
2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane has a molecular weight of 260.38 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-hept-5-enyl]phenoxy]methyl]-2-methyloxirane is sourced from PubChem (CID 101312521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).