2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane

C36H66O3 — CID 135377322

IUPAC2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane
SMILESCCCCCCCCCCC/C=C/CCC(OC(CC/C=C/CCCCCCCCCCC)C1CO1)C1CO1
InChIInChI=1S/C36H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(35-31-37-35)39-34(36-32-38-36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23-26,33-36H,3-22,27-32H2,1-2H3/b25-23+,26-24+
InChIKeyVAVMKZBXWKFEHA-OGGGYYITSA-N
MW546.92 g/mol
LogP11.05
Rot. Bonds30

About 2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane

2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane (PubChem CID 135377322) has the molecular formula C36H66O3 and a molecular weight of 546.92 g/mol. Its IUPAC name is 2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane.

Molecular Properties

Compound Name2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane
PubChem CID135377322
Molecular FormulaC36H66O3
Molecular Weight546.92 g/mol
Exact Mass546.50
IUPAC Name2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane
SMILESCCCCCCCCCCC/C=C/CCC(OC(CC/C=C/CCCCCCCCCCC)C1CO1)C1CO1
InChIInChI=1S/C36H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(35-31-37-35)39-34(36-32-38-36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23-26,33-36H,3-22,27-32H2,1-2H3/b25-23+,26-24+
InChIKeyVAVMKZBXWKFEHA-OGGGYYITSA-N
XLogP11.05
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.92
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[1-[1-(oxiran-2-yl)dec-2-enoxy]dec-2-enyl]oxirane
CID 57193247
2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane
CID 57113560
2-(1-tetradecoxyicosyl)oxirane
CID 88767792
2-nonadec-10-enyloxirane
CID 54194145
1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one
CID 91475536
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane?
The IUPAC name of 2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane (CID 135377322) is 2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane.
What is the SMILES notation for 2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane?
The canonical SMILES for 2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane is CCCCCCCCCCC/C=C/CCC(OC(CC/C=C/CCCCCCCCCCC)C1CO1)C1CO1.
What is the InChIKey of 2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane?
The InChIKey is VAVMKZBXWKFEHA-OGGGYYITSA-N. The full InChI is InChI=1S/C36H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(35-31-37-35)39-34(36-32-38-36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23-26,33-36H,3-22,27-32H2,1-2H3/b25-23+,26-24+.
What are the key properties of 2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane?
2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane has a molecular weight of 546.92 g/mol, XLogP of 11.05, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane is sourced from PubChem (CID 135377322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).