3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane

C29H52O8 — CID 141327303

IUPAC3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane
SMILESCCCC(OCC1(CC)COC1)C(OCC1(CC)COC1)(OCC1(CC)COC1)OCC1(CC)COC1
InChIInChI=1S/C29H52O8/c1-6-11-24(34-20-25(7-2)12-30-13-25)29(35-21-26(8-3)14-31-15-26,36-22-27(9-4)16-32-17-27)37-23-28(10-5)18-33-19-28/h24H,6-23H2,1-5H3
InChIKeyVYXUIXPHAUTNAB-UHFFFAOYSA-N
MW528.73 g/mol
LogP4.58
Rot. Bonds19

About 3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane

3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane (PubChem CID 141327303) has the molecular formula C29H52O8 and a molecular weight of 528.73 g/mol. Its IUPAC name is 3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane
PubChem CID141327303
Molecular FormulaC29H52O8
Molecular Weight528.73 g/mol
Exact Mass528.37
IUPAC Name3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane
SMILESCCCC(OCC1(CC)COC1)C(OCC1(CC)COC1)(OCC1(CC)COC1)OCC1(CC)COC1
InChIInChI=1S/C29H52O8/c1-6-11-24(34-20-25(7-2)12-30-13-25)29(35-21-26(8-3)14-31-15-26,36-22-27(9-4)16-32-17-27)37-23-28(10-5)18-33-19-28/h24H,6-23H2,1-5H3
InChIKeyVYXUIXPHAUTNAB-UHFFFAOYSA-N
XLogP4.58
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.73
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane?
The IUPAC name of 3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane (CID 141327303) is 3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane?
The canonical SMILES for 3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane is CCCC(OCC1(CC)COC1)C(OCC1(CC)COC1)(OCC1(CC)COC1)OCC1(CC)COC1.
What is the InChIKey of 3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane?
The InChIKey is VYXUIXPHAUTNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O8/c1-6-11-24(34-20-25(7-2)12-30-13-25)29(35-21-26(8-3)14-31-15-26,36-22-27(9-4)16-32-17-27)37-23-28(10-5)18-33-19-28/h24H,6-23H2,1-5H3.
What are the key properties of 3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane?
3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane has a molecular weight of 528.73 g/mol, XLogP of 4.58, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[1,1,1-tris[(3-ethyloxetan-3-yl)methoxy]pentan-2-yloxymethyl]oxetane is sourced from PubChem (CID 141327303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).