3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane

C20H33F5O5 — CID 58231715

IUPAC3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane
SMILESCCC1(COCC(C)(COCC2(CC)COC2)COCC(F)(F)C(F)(F)F)COC1
InChIInChI=1S/C20H33F5O5/c1-4-17(11-29-12-17)9-26-6-16(3,7-27-10-18(5-2)13-30-14-18)8-28-15-19(21,22)20(23,24)25/h4-15H2,1-3H3
InChIKeyLHIHRUMABYFJRN-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.09
Rot. Bonds14

About 3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane

3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane (PubChem CID 58231715) has the molecular formula C20H33F5O5 and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane
PubChem CID58231715
Molecular FormulaC20H33F5O5
Molecular Weight448.47 g/mol
Exact Mass448.22
IUPAC Name3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane
SMILESCCC1(COCC(C)(COCC2(CC)COC2)COCC(F)(F)C(F)(F)F)COC1
InChIInChI=1S/C20H33F5O5/c1-4-17(11-29-12-17)9-26-6-16(3,7-27-10-18(5-2)13-30-14-18)8-28-15-19(21,22)20(23,24)25/h4-15H2,1-3H3
InChIKeyLHIHRUMABYFJRN-UHFFFAOYSA-N
XLogP4.09
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane?
The IUPAC name of 3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane (CID 58231715) is 3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane?
The canonical SMILES for 3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane is CCC1(COCC(C)(COCC2(CC)COC2)COCC(F)(F)C(F)(F)F)COC1.
What is the InChIKey of 3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane?
The InChIKey is LHIHRUMABYFJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F5O5/c1-4-17(11-29-12-17)9-26-6-16(3,7-27-10-18(5-2)13-30-14-18)8-28-15-19(21,22)20(23,24)25/h4-15H2,1-3H3.
What are the key properties of 3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane?
3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane has a molecular weight of 448.47 g/mol, XLogP of 4.09, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[[2-[(3-ethyloxetan-3-yl)methoxymethyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]methyl]oxetane is sourced from PubChem (CID 58231715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).