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

C17H24O2 — CID 101312541

IUPAC2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane
SMILESC/C=C/CCCCCc1cccc(OCC2CO2)c1
InChIInChI=1S/C17H24O2/c1-2-3-4-5-6-7-9-15-10-8-11-16(12-15)18-13-17-14-19-17/h2-3,8,10-12,17H,4-7,9,13-14H2,1H3/b3-2+
InChIKeyIAYPSIJGGWQJCP-NSCUHMNNSA-N
MW260.38 g/mol
LogP4.14
Rot. Bonds9

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

2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane (PubChem CID 101312541) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane
PubChem CID101312541
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane
SMILESC/C=C/CCCCCc1cccc(OCC2CO2)c1
InChIInChI=1S/C17H24O2/c1-2-3-4-5-6-7-9-15-10-8-11-16(12-15)18-13-17-14-19-17/h2-3,8,10-12,17H,4-7,9,13-14H2,1H3/b3-2+
InChIKeyIAYPSIJGGWQJCP-NSCUHMNNSA-N
XLogP4.14
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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'}

Analyze 2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane (CID 101312541) is 2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane is C/C=C/CCCCCc1cccc(OCC2CO2)c1.
What is the InChIKey of 2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane?
The InChIKey is IAYPSIJGGWQJCP-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H24O2/c1-2-3-4-5-6-7-9-15-10-8-11-16(12-15)18-13-17-14-19-17/h2-3,8,10-12,17H,4-7,9,13-14H2,1H3/b3-2+.
What are the key properties of 2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane?
2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane has a molecular weight of 260.38 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-oct-6-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101312541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).