(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate

C16H18F8O2 — CID 20758447

IUPAC(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F
InChIInChI=1S/C16H18F8O2/c1-4-11(2,3)10(25)26-9-6-7-5-8(9)13(18)12(7,17)14(19,20)16(23,24)15(13,21)22/h7-9H,4-6H2,1-3H3
InChIKeyNYDDBZDKZZSSAE-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.71
Rot. Bonds3

About (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate

(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate (PubChem CID 20758447) has the molecular formula C16H18F8O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate
PubChem CID20758447
Molecular FormulaC16H18F8O2
Molecular Weight394.30 g/mol
Exact Mass394.12
IUPAC Name(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F
InChIInChI=1S/C16H18F8O2/c1-4-11(2,3)10(25)26-9-6-7-5-8(9)13(18)12(7,17)14(19,20)16(23,24)15(13,21)22/h7-9H,4-6H2,1-3H3
InChIKeyNYDDBZDKZZSSAE-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate?
The IUPAC name of (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate (CID 20758447) is (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate?
The canonical SMILES for (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F.
What is the InChIKey of (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate?
The InChIKey is NYDDBZDKZZSSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F8O2/c1-4-11(2,3)10(25)26-9-6-7-5-8(9)13(18)12(7,17)14(19,20)16(23,24)15(13,21)22/h7-9H,4-6H2,1-3H3.
What are the key properties of (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate?
(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate has a molecular weight of 394.30 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 20758447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).