2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane

C28H38F16O — CID 89107823

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane
SMILESCCC(C)(C)C1C(C)C2CC1C(C(C)(C)CC)C2(C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C28H38F16O/c1-9-19(4,5)16-13(3)15-11-14(16)17(20(6,7)10-2)21(15,8)45-12-22(31,32)24(35,36)26(39,40)28(43,44)27(41,42)25(37,38)23(33,34)18(29)30/h13-18H,9-12H2,1-8H3
InChIKeyPQMPZESNIBYSRK-UHFFFAOYSA-N
MW694.58 g/mol
LogP10.86
Rot. Bonds14

About 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane

2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane (PubChem CID 89107823) has the molecular formula C28H38F16O and a molecular weight of 694.58 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane
PubChem CID89107823
Molecular FormulaC28H38F16O
Molecular Weight694.58 g/mol
Exact Mass694.27
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane
SMILESCCC(C)(C)C1C(C)C2CC1C(C(C)(C)CC)C2(C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C28H38F16O/c1-9-19(4,5)16-13(3)15-11-14(16)17(20(6,7)10-2)21(15,8)45-12-22(31,32)24(35,36)26(39,40)28(43,44)27(41,42)25(37,38)23(33,34)18(29)30/h13-18H,9-12H2,1-8H3
InChIKeyPQMPZESNIBYSRK-UHFFFAOYSA-N
XLogP10.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.58
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane (CID 89107823) is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane is CCC(C)(C)C1C(C)C2CC1C(C(C)(C)CC)C2(C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane?
The InChIKey is PQMPZESNIBYSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F16O/c1-9-19(4,5)16-13(3)15-11-14(16)17(20(6,7)10-2)21(15,8)45-12-22(31,32)24(35,36)26(39,40)28(43,44)27(41,42)25(37,38)23(33,34)18(29)30/h13-18H,9-12H2,1-8H3.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane?
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane has a molecular weight of 694.58 g/mol, XLogP of 10.86, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 89107823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).