2-icosyl-3-(oxiran-2-ylmethoxy)oxirene

C25H46O3 — CID 139740744

IUPAC2-icosyl-3-(oxiran-2-ylmethoxy)oxirene
SMILESCCCCCCCCCCCCCCCCCCCCC1=C(OCC2CO2)O1
InChIInChI=1S/C25H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(28-24)27-22-23-21-26-23/h23H,2-22H2,1H3
InChIKeyLGXDOGSFMNFQDC-UHFFFAOYSA-N
MW394.64 g/mol
LogP8.03
Rot. Bonds22

About 2-icosyl-3-(oxiran-2-ylmethoxy)oxirene

2-icosyl-3-(oxiran-2-ylmethoxy)oxirene (PubChem CID 139740744) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is 2-icosyl-3-(oxiran-2-ylmethoxy)oxirene.

Molecular Properties

Compound Name2-icosyl-3-(oxiran-2-ylmethoxy)oxirene
PubChem CID139740744
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name2-icosyl-3-(oxiran-2-ylmethoxy)oxirene
SMILESCCCCCCCCCCCCCCCCCCCCC1=C(OCC2CO2)O1
InChIInChI=1S/C25H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(28-24)27-22-23-21-26-23/h23H,2-22H2,1H3
InChIKeyLGXDOGSFMNFQDC-UHFFFAOYSA-N
XLogP8.03
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-icosyl-3-(oxiran-2-ylmethoxy)oxirene?
The IUPAC name of 2-icosyl-3-(oxiran-2-ylmethoxy)oxirene (CID 139740744) is 2-icosyl-3-(oxiran-2-ylmethoxy)oxirene.
What is the SMILES notation for 2-icosyl-3-(oxiran-2-ylmethoxy)oxirene?
The canonical SMILES for 2-icosyl-3-(oxiran-2-ylmethoxy)oxirene is CCCCCCCCCCCCCCCCCCCCC1=C(OCC2CO2)O1.
What is the InChIKey of 2-icosyl-3-(oxiran-2-ylmethoxy)oxirene?
The InChIKey is LGXDOGSFMNFQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(28-24)27-22-23-21-26-23/h23H,2-22H2,1H3.
What are the key properties of 2-icosyl-3-(oxiran-2-ylmethoxy)oxirene?
2-icosyl-3-(oxiran-2-ylmethoxy)oxirene has a molecular weight of 394.64 g/mol, XLogP of 8.03, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosyl-3-(oxiran-2-ylmethoxy)oxirene is sourced from PubChem (CID 139740744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).