3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate

C11H13F9O2 — CID 20727687

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F9O2/c1-3-6(2)7(21)22-5-4-8(12,13)9(14,15)10(16,17)11(18,19)20/h6H,3-5H2,1-2H3
InChIKeyACZZODGKTFFISQ-UHFFFAOYSA-N
MW348.21 g/mol
LogP4.43
Rot. Bonds7

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate

3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate (PubChem CID 20727687) has the molecular formula C11H13F9O2 and a molecular weight of 348.21 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
PubChem CID20727687
Molecular FormulaC11H13F9O2
Molecular Weight348.21 g/mol
Exact Mass348.08
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F9O2/c1-3-6(2)7(21)22-5-4-8(12,13)9(14,15)10(16,17)11(18,19)20/h6H,3-5H2,1-2H3
InChIKeyACZZODGKTFFISQ-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl 2-methylbutanoate
CID 21020702
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate
CID 58185074
3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate
CID 59693470
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate;3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate;methane;3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-dimethylbutanoate;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylbutanoate
CID 161322973
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate
CID 20783132
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate
CID 86219112
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-ethylcarbamate
CID 173413650
2-ethyl-4-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxycarbonyl]-6-methyl-7-oxo-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)heptanoic acid;methane
CID 157160728
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methyl-3-[[5-[[5-[2-methyl-3-oxo-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 161312536

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate (CID 20727687) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate is CCC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate?
The InChIKey is ACZZODGKTFFISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F9O2/c1-3-6(2)7(21)22-5-4-8(12,13)9(14,15)10(16,17)11(18,19)20/h6H,3-5H2,1-2H3.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate has a molecular weight of 348.21 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate is sourced from PubChem (CID 20727687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).