2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate

C12H13F11O2 — CID 59940556

IUPAC2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F11O2/c1-4-7(2,3)6(24)25-5-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h4-5H2,1-3H3
InChIKeyNZMUWCQYPNGRAB-UHFFFAOYSA-N
MW398.21 g/mol
LogP5.07
Rot. Bonds7

About 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate

2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate (PubChem CID 59940556) has the molecular formula C12H13F11O2 and a molecular weight of 398.21 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
PubChem CID59940556
Molecular FormulaC12H13F11O2
Molecular Weight398.21 g/mol
Exact Mass398.07
IUPAC Name2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F11O2/c1-4-7(2,3)6(24)25-5-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h4-5H2,1-3H3
InChIKeyNZMUWCQYPNGRAB-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.21
LogP ≤ 55.07
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

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate
CID 58937695
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate
CID 58881419
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
CID 154385185
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate;3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-dimethylbutanoate
CID 91083160
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylidenebutanoate
CID 23539935
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
2,2,3,3,3-pentafluoropropyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
CID 99769571
methyl 2-methylprop-2-enoate;1-O-methyl 6-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2,2,5,5-tetramethylhexanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methylprop-2-enoate
CID 158794120
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate
CID 98454961
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium
CID 123275050

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate (CID 59940556) is 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate?
The InChIKey is NZMUWCQYPNGRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F11O2/c1-4-7(2,3)6(24)25-5-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h4-5H2,1-3H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate?
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate has a molecular weight of 398.21 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59940556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).