2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane

C30H54O3 — CID 57113560

IUPAC2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane
SMILESCCCCCCCCCCC=CC(OC(C=CCCCCCCCCCC)C1CO1)C1CO1
InChIInChI=1S/C30H54O3/c1-3-5-7-9-11-13-15-17-19-21-23-27(29-25-31-29)33-28(30-26-32-30)24-22-20-18-16-14-12-10-8-6-4-2/h21-24,27-30H,3-20,25-26H2,1-2H3
InChIKeyWNYJKJGVRTWFQZ-UHFFFAOYSA-N
MW462.76 g/mol
LogP8.71
Rot. Bonds24

About 2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane

2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane (PubChem CID 57113560) has the molecular formula C30H54O3 and a molecular weight of 462.76 g/mol. Its IUPAC name is 2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane.

Molecular Properties

Compound Name2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane
PubChem CID57113560
Molecular FormulaC30H54O3
Molecular Weight462.76 g/mol
Exact Mass462.41
IUPAC Name2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane
SMILESCCCCCCCCCCC=CC(OC(C=CCCCCCCCCCC)C1CO1)C1CO1
InChIInChI=1S/C30H54O3/c1-3-5-7-9-11-13-15-17-19-21-23-27(29-25-31-29)33-28(30-26-32-30)24-22-20-18-16-14-12-10-8-6-4-2/h21-24,27-30H,3-20,25-26H2,1-2H3
InChIKeyWNYJKJGVRTWFQZ-UHFFFAOYSA-N
XLogP8.71
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 58.71
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
(2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane
CID 66559963
2-[(E)-1-[(E)-1-(oxiran-2-yl)hexadec-4-enoxy]hexadec-4-enyl]oxirane
CID 135377322
(2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane
CID 11269662
1,1-dimethoxynon-2-ene
CID 71435649
2-chlorodec-3-ene
CID 71337420
undec-3-en-2-ol
CID 174515693
1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one
CID 91475536
2-nonadec-10-enyloxirane
CID 54194145
3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol
CID 87991332
(E)-6-butylhexacos-7-ene
CID 173194372
tetrakis[(E)-hept-1-enyl]phosphanium
CID 118306753

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane?
The IUPAC name of 2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane (CID 57113560) is 2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane.
What is the SMILES notation for 2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane?
The canonical SMILES for 2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane is CCCCCCCCCCC=CC(OC(C=CCCCCCCCCCC)C1CO1)C1CO1.
What is the InChIKey of 2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane?
The InChIKey is WNYJKJGVRTWFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O3/c1-3-5-7-9-11-13-15-17-19-21-23-27(29-25-31-29)33-28(30-26-32-30)24-22-20-18-16-14-12-10-8-6-4-2/h21-24,27-30H,3-20,25-26H2,1-2H3.
What are the key properties of 2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane?
2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane has a molecular weight of 462.76 g/mol, XLogP of 8.71, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(oxiran-2-yl)tridec-2-enoxy]tridec-2-enyl]oxirane is sourced from PubChem (CID 57113560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).