2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane

C19H28O2 — CID 21487647

IUPAC2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane
SMILESCCc1ccc(OC/C=C(\C)CCC2(C)OC2(C)C)cc1
InChIInChI=1S/C19H28O2/c1-6-16-7-9-17(10-8-16)20-14-12-15(2)11-13-19(5)18(3,4)21-19/h7-10,12H,6,11,13-14H2,1-5H3/b15-12+
InChIKeyHVYLPFDQESRMOT-NTCAYCPXSA-N
MW288.43 g/mol
LogP4.92
Rot. Bonds7

About 2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane

2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane (PubChem CID 21487647) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane.

Molecular Properties

Compound Name2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane
PubChem CID21487647
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane
SMILESCCc1ccc(OC/C=C(\C)CCC2(C)OC2(C)C)cc1
InChIInChI=1S/C19H28O2/c1-6-16-7-9-17(10-8-16)20-14-12-15(2)11-13-19(5)18(3,4)21-19/h7-10,12H,6,11,13-14H2,1-5H3/b15-12+
InChIKeyHVYLPFDQESRMOT-NTCAYCPXSA-N
XLogP4.92
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane?
The IUPAC name of 2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane (CID 21487647) is 2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane.
What is the SMILES notation for 2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane?
The canonical SMILES for 2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane is CCc1ccc(OC/C=C(\C)CCC2(C)OC2(C)C)cc1.
What is the InChIKey of 2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane?
The InChIKey is HVYLPFDQESRMOT-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H28O2/c1-6-16-7-9-17(10-8-16)20-14-12-15(2)11-13-19(5)18(3,4)21-19/h7-10,12H,6,11,13-14H2,1-5H3/b15-12+.
What are the key properties of 2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane?
2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane has a molecular weight of 288.43 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane is sourced from PubChem (CID 21487647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).