2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol

C21H34F10O6 — CID 88552328

IUPAC2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol
SMILESCC(C)(COCC(C)(CO)COCC(F)(F)C(F)(F)F)COCC(C)(CO)COCC(F)(F)C(F)(F)F
InChIInChI=1S/C21H34F10O6/c1-15(2,7-34-9-16(3,5-32)11-36-13-18(22,23)20(26,27)28)8-35-10-17(4,6-33)12-37-14-19(24,25)21(29,30)31/h32-33H,5-14H2,1-4H3
InChIKeyWHBWZYPUAMWGBT-UHFFFAOYSA-N
MW572.48 g/mol
LogP4.47
Rot. Bonds18

About 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol

2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol (PubChem CID 88552328) has the molecular formula C21H34F10O6 and a molecular weight of 572.48 g/mol. Its IUPAC name is 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol.

Molecular Properties

Compound Name2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol
PubChem CID88552328
Molecular FormulaC21H34F10O6
Molecular Weight572.48 g/mol
Exact Mass572.22
IUPAC Name2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol
SMILESCC(C)(COCC(C)(CO)COCC(F)(F)C(F)(F)F)COCC(C)(CO)COCC(F)(F)C(F)(F)F
InChIInChI=1S/C21H34F10O6/c1-15(2,7-34-9-16(3,5-32)11-36-13-18(22,23)20(26,27)28)8-35-10-17(4,6-33)12-37-14-19(24,25)21(29,30)31/h32-33H,5-14H2,1-4H3
InChIKeyWHBWZYPUAMWGBT-UHFFFAOYSA-N
XLogP4.47
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol?
The IUPAC name of 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol (CID 88552328) is 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol.
What is the SMILES notation for 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol?
The canonical SMILES for 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol is CC(C)(COCC(C)(CO)COCC(F)(F)C(F)(F)F)COCC(C)(CO)COCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol?
The InChIKey is WHBWZYPUAMWGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F10O6/c1-15(2,7-34-9-16(3,5-32)11-36-13-18(22,23)20(26,27)28)8-35-10-17(4,6-33)12-37-14-19(24,25)21(29,30)31/h32-33H,5-14H2,1-4H3.
What are the key properties of 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol?
2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol has a molecular weight of 572.48 g/mol, XLogP of 4.47, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propan-1-ol is sourced from PubChem (CID 88552328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).