[3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol

C22H42O9 — CID 139877797

IUPAC[3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol
SMILESCCC1(CO)COC1COCCOCCOCCOCCOCC1OCC1(CC)CO
InChIInChI=1S/C22H42O9/c1-3-21(15-23)17-30-19(21)13-28-11-9-26-7-5-25-6-8-27-10-12-29-14-20-22(4-2,16-24)18-31-20/h19-20,23-24H,3-18H2,1-2H3
InChIKeyQEOLAGNUTMHKDE-UHFFFAOYSA-N
MW450.57 g/mol
LogP0.64
Rot. Bonds20

About [3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol

[3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol (PubChem CID 139877797) has the molecular formula C22H42O9 and a molecular weight of 450.57 g/mol. Its IUPAC name is [3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol
PubChem CID139877797
Molecular FormulaC22H42O9
Molecular Weight450.57 g/mol
Exact Mass450.28
IUPAC Name[3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol
SMILESCCC1(CO)COC1COCCOCCOCCOCCOCC1OCC1(CC)CO
InChIInChI=1S/C22H42O9/c1-3-21(15-23)17-30-19(21)13-28-11-9-26-7-5-25-6-8-27-10-12-29-14-20-22(4-2,16-24)18-31-20/h19-20,23-24H,3-18H2,1-2H3
InChIKeyQEOLAGNUTMHKDE-UHFFFAOYSA-N
XLogP0.64
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol?
The IUPAC name of [3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol (CID 139877797) is [3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol?
The canonical SMILES for [3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol is CCC1(CO)COC1COCCOCCOCCOCCOCC1OCC1(CC)CO.
What is the InChIKey of [3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol?
The InChIKey is QEOLAGNUTMHKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O9/c1-3-21(15-23)17-30-19(21)13-28-11-9-26-7-5-25-6-8-27-10-12-29-14-20-22(4-2,16-24)18-31-20/h19-20,23-24H,3-18H2,1-2H3.
What are the key properties of [3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol?
[3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol has a molecular weight of 450.57 g/mol, XLogP of 0.64, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2-[2-[2-[2-[2-[[3-ethyl-3-(hydroxymethyl)oxetan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxetan-3-yl]methanol is sourced from PubChem (CID 139877797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).