2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate

C14H15F13O2 — CID 59693473

IUPAC2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C14H15F13O2/c1-3-7(2)8(28)29-6-12(21,22)9(15,16)4-10(17,18)14(26,27)11(19,20)5-13(23,24)25/h7H,3-6H2,1-2H3
InChIKeyABDYLJAJGMVFIR-UHFFFAOYSA-N
MW462.25 g/mol
LogP6.09
Rot. Bonds10

About 2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate

2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate (PubChem CID 59693473) has the molecular formula C14H15F13O2 and a molecular weight of 462.25 g/mol. Its IUPAC name is 2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate.

Molecular Properties

Compound Name2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate
PubChem CID59693473
Molecular FormulaC14H15F13O2
Molecular Weight462.25 g/mol
Exact Mass462.09
IUPAC Name2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C14H15F13O2/c1-3-7(2)8(28)29-6-12(21,22)9(15,16)4-10(17,18)14(26,27)11(19,20)5-13(23,24)25/h7H,3-6H2,1-2H3
InChIKeyABDYLJAJGMVFIR-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.25
LogP ≤ 56.09
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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecyl 2-methylbutanoate
CID 54056563
3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate
CID 59693470
[2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate
CID 126625518
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate
CID 155645532
[3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate
CID 59360578
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
isocyanomethyl 2-methylbutanoate
CID 59266759
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl 2-methylbutanoate
CID 21020702
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
[2,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxypropyl] 2-methylbutanoate
CID 147464456
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
CID 159925741

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate?
The IUPAC name of 2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate (CID 59693473) is 2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate.
What is the SMILES notation for 2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate?
The canonical SMILES for 2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate is CCC(C)C(=O)OCC(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)CC(F)(F)F.
What is the InChIKey of 2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate?
The InChIKey is ABDYLJAJGMVFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F13O2/c1-3-7(2)8(28)29-6-12(21,22)9(15,16)4-10(17,18)14(26,27)11(19,20)5-13(23,24)25/h7H,3-6H2,1-2H3.
What are the key properties of 2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate?
2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate has a molecular weight of 462.25 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate is sourced from PubChem (CID 59693473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).