1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate

C14H7F21O2 — CID 141357674

IUPAC1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H7F21O2/c1-3(2)4(36)37-12(29,14(33,34)35)10(25,26)8(21,22)6(17,18)5(15,16)7(19,20)9(23,24)11(27,28)13(30,31)32/h3H,1-2H3
InChIKeyKQBXNJQZYMRGNF-UHFFFAOYSA-N
MW606.17 g/mol
LogP7.42
Rot. Bonds9

About 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate

1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate (PubChem CID 141357674) has the molecular formula C14H7F21O2 and a molecular weight of 606.17 g/mol. Its IUPAC name is 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate.

Molecular Properties

Compound Name1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate
PubChem CID141357674
Molecular FormulaC14H7F21O2
Molecular Weight606.17 g/mol
Exact Mass606.01
IUPAC Name1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H7F21O2/c1-3(2)4(36)37-12(29,14(33,34)35)10(25,26)8(21,22)6(17,18)5(15,16)7(19,20)9(23,24)11(27,28)13(30,31)32/h3H,1-2H3
InChIKeyKQBXNJQZYMRGNF-UHFFFAOYSA-N
XLogP7.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.17
LogP ≤ 57.42
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

1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
CID 11115610
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl 2-methylprop-2-enoate
CID 87173391
[2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate
CID 118909062
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate
CID 153303704
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpent-2-enoate
CID 174528669
1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-4-yl 2-methylprop-2-enoate
CID 141413005
4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid
CID 164746587
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecanamide
CID 174838828
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid
CID 173154278
2-(2-methylpropanoyloxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 118049016
[3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate
CID 19901577

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate?
The IUPAC name of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate (CID 141357674) is 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate.
What is the SMILES notation for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate?
The canonical SMILES for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate is CC(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate?
The InChIKey is KQBXNJQZYMRGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F21O2/c1-3(2)4(36)37-12(29,14(33,34)35)10(25,26)8(21,22)6(17,18)5(15,16)7(19,20)9(23,24)11(27,28)13(30,31)32/h3H,1-2H3.
What are the key properties of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate?
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate has a molecular weight of 606.17 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate is sourced from PubChem (CID 141357674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).