1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane

C45H84F8O2 — CID 126586524

IUPAC1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane
SMILESCC(CCCOCCCCCCCCCCCCCCC(F)(F)C(F)(F)F)CC(CCOCCCCCCCCCCCCCCCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C45H84F8O2/c1-40(31-30-37-54-35-28-24-20-16-13-9-7-10-14-18-22-26-33-43(46,47)45(51,52)53)39-41(42(2,3)4)32-38-55-36-29-25-21-17-12-8-5-6-11-15-19-23-27-34-44(48,49)50/h40-41H,5-39H2,1-4H3
InChIKeyDMMPPKIYCIJVJZ-UHFFFAOYSA-N
MW809.15 g/mol
LogP17.17
Rot. Bonds39

About 1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane

1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane (PubChem CID 126586524) has the molecular formula C45H84F8O2 and a molecular weight of 809.15 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane
PubChem CID126586524
Molecular FormulaC45H84F8O2
Molecular Weight809.15 g/mol
Exact Mass808.63
IUPAC Name1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane
SMILESCC(CCCOCCCCCCCCCCCCCCC(F)(F)C(F)(F)F)CC(CCOCCCCCCCCCCCCCCCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C45H84F8O2/c1-40(31-30-37-54-35-28-24-20-16-13-9-7-10-14-18-22-26-33-43(46,47)45(51,52)53)39-41(42(2,3)4)32-38-55-36-29-25-21-17-12-8-5-6-11-15-19-23-27-34-44(48,49)50/h40-41H,5-39H2,1-4H3
InChIKeyDMMPPKIYCIJVJZ-UHFFFAOYSA-N
XLogP17.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.15
LogP ≤ 517.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane with MolForge

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Related Compounds

(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)(3,5,5-trimethylhexyl) ether
CID 18787822
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)(3,5,5-trimethylhexyl) ether
CID 18787824
12-(1,1,2,2-Tetrafluoroethoxymethyl)pentacosane
CID 53946168
9-[(1,1,2,2-Tetrafluoroethoxy)methyl]nonadecane
CID 54339885
1-Butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane
CID 58051840
3-(5,5-Difluoro-6,6-dimethylheptyl)-3-ethyl-4-methyloxolane
CID 68343134
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-9-propan-2-yl-10-(6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-propan-2-ylundecan-2-yl)oxyundecane
CID 87932262
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-9-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-(4-methylpentan-2-yl)decoxy]methyl]-10,12-dimethyltridecane
CID 88259070
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-9-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-(3,5,5-trimethylhexyl)decoxy]methyl]-12,14,14-trimethylpentadecane
CID 88260033
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8,10-dimethyl-7-[[3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-(4-methylpentan-2-yl)octoxy]methyl]undecane
CID 88260639
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-10,12,12-trimethyl-7-[[3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-(3,5,5-trimethylhexyl)octoxy]methyl]tridecane
CID 88261246
4-(1,1-Difluoro-2,2-dimethylpropyl)-5-(2,2-dimethylpropyl)-4-fluorooxepane
CID 89513884

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane?
The IUPAC name of 1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane (CID 126586524) is 1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane?
The canonical SMILES for 1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane is CC(CCCOCCCCCCCCCCCCCCC(F)(F)C(F)(F)F)CC(CCOCCCCCCCCCCCCCCCC(F)(F)F)C(C)(C)C.
What is the InChIKey of 1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane?
The InChIKey is DMMPPKIYCIJVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84F8O2/c1-40(31-30-37-54-35-28-24-20-16-13-9-7-10-14-18-22-26-33-43(46,47)45(51,52)53)39-41(42(2,3)4)32-38-55-36-29-25-21-17-12-8-5-6-11-15-19-23-27-34-44(48,49)50/h40-41H,5-39H2,1-4H3.
What are the key properties of 1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane?
1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane has a molecular weight of 809.15 g/mol, XLogP of 17.17, 39 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane is sourced from PubChem (CID 126586524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).