2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane

C16H22O2 — CID 141222856

IUPAC2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane
SMILESC=Cc1ccc(CCCCOCCC2CO2)cc1
InChIInChI=1S/C16H22O2/c1-2-14-6-8-15(9-7-14)5-3-4-11-17-12-10-16-13-18-16/h2,6-9,16H,1,3-5,10-13H2
InChIKeyJLKGBIBPXVOPIR-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.46
Rot. Bonds9

About 2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane

2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane (PubChem CID 141222856) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane.

Molecular Properties

Compound Name2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane
PubChem CID141222856
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane
SMILESC=Cc1ccc(CCCCOCCC2CO2)cc1
InChIInChI=1S/C16H22O2/c1-2-14-6-8-15(9-7-14)5-3-4-11-17-12-10-16-13-18-16/h2,6-9,16H,1,3-5,10-13H2
InChIKeyJLKGBIBPXVOPIR-UHFFFAOYSA-N
XLogP3.46
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane?
The IUPAC name of 2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane (CID 141222856) is 2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane.
What is the SMILES notation for 2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane?
The canonical SMILES for 2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane is C=Cc1ccc(CCCCOCCC2CO2)cc1.
What is the InChIKey of 2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane?
The InChIKey is JLKGBIBPXVOPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-14-6-8-15(9-7-14)5-3-4-11-17-12-10-16-13-18-16/h2,6-9,16H,1,3-5,10-13H2.
What are the key properties of 2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane?
2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane has a molecular weight of 246.35 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-ethenylphenyl)butoxy]ethyl]oxirane is sourced from PubChem (CID 141222856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).