2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane

C20H30O2 — CID 54049605

IUPAC2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane
SMILESCCC(=CCOc1ccc(CC)cc1)CCC1OC1(C)CC
InChIInChI=1S/C20H30O2/c1-5-16-8-11-18(12-9-16)21-15-14-17(6-2)10-13-19-20(4,7-3)22-19/h8-9,11-12,14,19H,5-7,10,13,15H2,1-4H3
InChIKeyLRYSJXOWTMPMTH-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.31
Rot. Bonds9

About 2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane

2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane (PubChem CID 54049605) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane.

Molecular Properties

Compound Name2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane
PubChem CID54049605
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane
SMILESCCC(=CCOc1ccc(CC)cc1)CCC1OC1(C)CC
InChIInChI=1S/C20H30O2/c1-5-16-8-11-18(12-9-16)21-15-14-17(6-2)10-13-19-20(4,7-3)22-19/h8-9,11-12,14,19H,5-7,10,13,15H2,1-4H3
InChIKeyLRYSJXOWTMPMTH-UHFFFAOYSA-N
XLogP5.31
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.31
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-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane?
The IUPAC name of 2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane (CID 54049605) is 2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane.
What is the SMILES notation for 2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane?
The canonical SMILES for 2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane is CCC(=CCOc1ccc(CC)cc1)CCC1OC1(C)CC.
What is the InChIKey of 2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane?
The InChIKey is LRYSJXOWTMPMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-5-16-8-11-18(12-9-16)21-15-14-17(6-2)10-13-19-20(4,7-3)22-19/h8-9,11-12,14,19H,5-7,10,13,15H2,1-4H3.
What are the key properties of 2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane?
2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane has a molecular weight of 302.46 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane is sourced from PubChem (CID 54049605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).