4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one

C20H39O5P — CID 20501245

IUPAC4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one
SMILESCCCCC(CC)COP(=O)(CC1CC(=O)O1)OCC(CC)CCCC
InChIInChI=1S/C20H39O5P/c1-5-9-11-17(7-3)14-23-26(22,16-19-13-20(21)25-19)24-15-18(8-4)12-10-6-2/h17-19H,5-16H2,1-4H3
InChIKeyYYOULHODTQEERV-UHFFFAOYSA-N
MW390.50 g/mol
LogP5.96
Rot. Bonds16

About 4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one

4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one (PubChem CID 20501245) has the molecular formula C20H39O5P and a molecular weight of 390.50 g/mol. Its IUPAC name is 4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one.

Molecular Properties

Compound Name4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one
PubChem CID20501245
Molecular FormulaC20H39O5P
Molecular Weight390.50 g/mol
Exact Mass390.25
IUPAC Name4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one
SMILESCCCCC(CC)COP(=O)(CC1CC(=O)O1)OCC(CC)CCCC
InChIInChI=1S/C20H39O5P/c1-5-9-11-17(7-3)14-23-26(22,16-19-13-20(21)25-19)24-15-18(8-4)12-10-6-2/h17-19H,5-16H2,1-4H3
InChIKeyYYOULHODTQEERV-UHFFFAOYSA-N
XLogP5.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.50
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
3-[[butyl(propoxy)phosphoryl]oxymethyl]heptane
CID 91716456
bis(2-ethylhexyl) trimethylsilyl phosphate
CID 21351371
3-[[ethyl(hexoxy)phosphoryl]oxymethyl]heptane
CID 174538298
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867
CID 87184341
CID 87184341
magnesium bis(2-ethylhexyl) phosphate
CID 23071492
CID 131883274
CID 131883274
bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate
CID 16704221
1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane
CID 91716666
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one?
The IUPAC name of 4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one (CID 20501245) is 4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one.
What is the SMILES notation for 4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one?
The canonical SMILES for 4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one is CCCCC(CC)COP(=O)(CC1CC(=O)O1)OCC(CC)CCCC.
What is the InChIKey of 4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one?
The InChIKey is YYOULHODTQEERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39O5P/c1-5-9-11-17(7-3)14-23-26(22,16-19-13-20(21)25-19)24-15-18(8-4)12-10-6-2/h17-19H,5-16H2,1-4H3.
What are the key properties of 4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one?
4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one has a molecular weight of 390.50 g/mol, XLogP of 5.96, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one is sourced from PubChem (CID 20501245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).