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

C18H26O2 — CID 101312580

IUPAC2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane
SMILESCCCCCC/C=C/Cc1cccc(OCC2CO2)c1
InChIInChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-10-16-11-9-12-17(13-16)19-14-18-15-20-18/h7-9,11-13,18H,2-6,10,14-15H2,1H3/b8-7+
InChIKeyBPADGCYTHQHQJI-BQYQJAHWSA-N
MW274.40 g/mol
LogP4.53
Rot. Bonds10

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

2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane (PubChem CID 101312580) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane
PubChem CID101312580
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane
SMILESCCCCCC/C=C/Cc1cccc(OCC2CO2)c1
InChIInChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-10-16-11-9-12-17(13-16)19-14-18-15-20-18/h7-9,11-13,18H,2-6,10,14-15H2,1H3/b8-7+
InChIKeyBPADGCYTHQHQJI-BQYQJAHWSA-N
XLogP4.53
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.53
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-6-enyl]phenoxy]methyl]oxirane
CID 101313142
2-[[3-[(E)-dodec-6-enyl]phenoxy]methyl]oxirane
CID 101312749
2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane
CID 101313050
2-[[3-[(E)-octadec-10-enyl]phenoxy]methyl]oxirane
CID 101313243
2-[[3-[(E)-heptadec-10-enyl]phenoxy]methyl]oxirane
CID 101313146
2-[[3-[(E)-undec-7-enyl]phenoxy]methyl]oxirane
CID 101312689
2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane
CID 101313247
2-[[3-[(E)-tridec-10-enyl]phenoxy]methyl]oxirane
CID 101312820
2-[[3-[(E)-octadec-1-enyl]phenoxy]methyl]oxirane
CID 101313234
2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane
CID 101312541
2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313163
2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane
CID 101312734

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane (CID 101312580) is 2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane is CCCCCC/C=C/Cc1cccc(OCC2CO2)c1.
What is the InChIKey of 2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane?
The InChIKey is BPADGCYTHQHQJI-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-10-16-11-9-12-17(13-16)19-14-18-15-20-18/h7-9,11-13,18H,2-6,10,14-15H2,1H3/b8-7+.
What are the key properties of 2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane?
2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane has a molecular weight of 274.40 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-non-2-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101312580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).