(6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate

C15H14F10O4 — CID 58676280

IUPAC(6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2(OC1=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C15H14F10O4/c1-4-9(2,3)8(27)28-6-5-10(29-7(6)26)11(16,17)13(20,21)15(24,25)14(22,23)12(10,18)19/h6H,4-5H2,1-3H3
InChIKeyIYWWXDLGTUVWBC-UHFFFAOYSA-N
MW448.25 g/mol
LogP4.21
Rot. Bonds3

About (6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate

(6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate (PubChem CID 58676280) has the molecular formula C15H14F10O4 and a molecular weight of 448.25 g/mol. Its IUPAC name is (6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate
PubChem CID58676280
Molecular FormulaC15H14F10O4
Molecular Weight448.25 g/mol
Exact Mass448.07
IUPAC Name(6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2(OC1=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C15H14F10O4/c1-4-9(2,3)8(27)28-6-5-10(29-7(6)26)11(16,17)13(20,21)15(24,25)14(22,23)12(10,18)19/h6H,4-5H2,1-3H3
InChIKeyIYWWXDLGTUVWBC-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.25
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,4-Dimethyl-2-oxooxolan-3-yl) 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate
CID 102090201
5-(1-Methylcyclohexyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 54444127
(6,6,7,7-Tetrafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate
CID 58205878
1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate
CID 91544709
1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) (6R)-2-ethyl-2,6-dimethylheptanedioate
CID 126494435
2,2,2-Trifluoroethyl 1-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylate
CID 165109529
(2-Oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate
CID 58819239
[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate
CID 122434847

Frequently Asked Questions

What is the IUPAC name of (6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate (CID 58676280) is (6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2(OC1=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F.
What is the InChIKey of (6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is IYWWXDLGTUVWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F10O4/c1-4-9(2,3)8(27)28-6-5-10(29-7(6)26)11(16,17)13(20,21)15(24,25)14(22,23)12(10,18)19/h6H,4-5H2,1-3H3.
What are the key properties of (6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate?
(6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 448.25 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6,7,7,8,8,9,9,10,10-decafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58676280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).