ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde

C22H36O9 — CID 88716262

IUPACethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde
SMILESCCOCC.O=CC=O.c1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C16H24O6.C4H10O.C2H2O2/c1-2-4-16-15(3-1)21-13-11-19-9-7-17-5-6-18-8-10-20-12-14-22-16;1-3-5-4-2;3-1-2-4/h1-4H,5-14H2;3-4H2,1-2H3;1-2H
InChIKeyFLJRDLAWFURTDC-UHFFFAOYSA-N
MW444.52 g/mol
LogP1.95
Rot. Bonds3

About ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde

ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde (PubChem CID 88716262) has the molecular formula C22H36O9 and a molecular weight of 444.52 g/mol. Its IUPAC name is ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde.

Molecular Properties

Compound Nameethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde
PubChem CID88716262
Molecular FormulaC22H36O9
Molecular Weight444.52 g/mol
Exact Mass444.24
IUPAC Nameethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde
SMILESCCOCC.O=CC=O.c1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C16H24O6.C4H10O.C2H2O2/c1-2-4-16-15(3-1)21-13-11-19-9-7-17-5-6-18-8-10-20-12-14-22-16;1-3-5-4-2;3-1-2-4/h1-4H,5-14H2;3-4H2,1-2H3;1-2H
InChIKeyFLJRDLAWFURTDC-UHFFFAOYSA-N
XLogP1.95
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde?
The IUPAC name of ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde (CID 88716262) is ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde.
What is the SMILES notation for ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde?
The canonical SMILES for ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde is CCOCC.O=CC=O.c1ccc2c(c1)OCCOCCOCCOCCOCCO2.
What is the InChIKey of ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde?
The InChIKey is FLJRDLAWFURTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6.C4H10O.C2H2O2/c1-2-4-16-15(3-1)21-13-11-19-9-7-17-5-6-18-8-10-20-12-14-22-16;1-3-5-4-2;3-1-2-4/h1-4H,5-14H2;3-4H2,1-2H3;1-2H.
What are the key properties of ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde?
ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde has a molecular weight of 444.52 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde is sourced from PubChem (CID 88716262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).