2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate

C16H26F6O3 — CID 58937694

IUPAC2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate
SMILESCCC(C)(COCC(C)(C)C)C(=O)OCC(F)(F)C(F)(F)CC(F)F
InChIInChI=1S/C16H26F6O3/c1-6-14(5,9-24-8-13(2,3)4)12(23)25-10-16(21,22)15(19,20)7-11(17)18/h11H,6-10H2,1-5H3
InChIKeyQPNVYAFWZDBAST-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.93
Rot. Bonds10

About 2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate

2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate (PubChem CID 58937694) has the molecular formula C16H26F6O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Name2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate
PubChem CID58937694
Molecular FormulaC16H26F6O3
Molecular Weight380.37 g/mol
Exact Mass380.18
IUPAC Name2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate
SMILESCCC(C)(COCC(C)(C)C)C(=O)OCC(F)(F)C(F)(F)CC(F)F
InChIInChI=1S/C16H26F6O3/c1-6-14(5,9-24-8-13(2,3)4)12(23)25-10-16(21,22)15(19,20)7-11(17)18/h11H,6-10H2,1-5H3
InChIKeyQPNVYAFWZDBAST-UHFFFAOYSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate
CID 106486941
[2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-methylpropyl] 2,2-dimethylbutanoate
CID 122663945
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815
butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate
CID 90379756
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
ethyl 2-(ethoxycarbonyloxymethyl)-2-methylbutanoate
CID 122517287
2,2-difluorobutyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 122498778
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate
CID 90775897
[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
[2-(4,4,5,5,6,6,6-heptafluorohexoxy)-2-oxoethyl] 2-ethyl-2-methylbutanoate
CID 89163982
ethyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]butanoate
CID 58175806
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate?
The IUPAC name of 2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate (CID 58937694) is 2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate.
What is the SMILES notation for 2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate?
The canonical SMILES for 2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate is CCC(C)(COCC(C)(C)C)C(=O)OCC(F)(F)C(F)(F)CC(F)F.
What is the InChIKey of 2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate?
The InChIKey is QPNVYAFWZDBAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F6O3/c1-6-14(5,9-24-8-13(2,3)4)12(23)25-10-16(21,22)15(19,20)7-11(17)18/h11H,6-10H2,1-5H3.
What are the key properties of 2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate?
2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate has a molecular weight of 380.37 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5,5-hexafluoropentyl 2-(2,2-dimethylpropoxymethyl)-2-methylbutanoate is sourced from PubChem (CID 58937694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).