4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile

C31H37F18NO2 — CID 23405476

IUPAC4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
SMILESCCOC(C)OC(C12CC3CC(CC(C(C)(CC)CC(C)C#N)(C3)C1)C2)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H37F18NO2/c1-6-20(5,9-16(3)14-50)21-10-18-8-19(11-21)13-22(12-18,15-21)23(52-17(4)51-7-2,24(32,33)26(36,37)28(40,41)30(44,45)46)25(34,35)27(38,39)29(42,43)31(47,48)49/h16-19H,6-13,15H2,1-5H3
InChIKeyIWUZIICJDUSBDU-UHFFFAOYSA-N
MW797.61 g/mol
LogP11.61
Rot. Bonds15

About 4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile

4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile (PubChem CID 23405476) has the molecular formula C31H37F18NO2 and a molecular weight of 797.61 g/mol. Its IUPAC name is 4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile.

Molecular Properties

Compound Name4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
PubChem CID23405476
Molecular FormulaC31H37F18NO2
Molecular Weight797.61 g/mol
Exact Mass797.25
IUPAC Name4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
SMILESCCOC(C)OC(C12CC3CC(CC(C(C)(CC)CC(C)C#N)(C3)C1)C2)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H37F18NO2/c1-6-20(5,9-16(3)14-50)21-10-18-8-19(11-21)13-22(12-18,15-21)23(52-17(4)51-7-2,24(32,33)26(36,37)28(40,41)30(44,45)46)25(34,35)27(38,39)29(42,43)31(47,48)49/h16-19H,6-13,15H2,1-5H3
InChIKeyIWUZIICJDUSBDU-UHFFFAOYSA-N
XLogP11.61
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.61
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile?
The IUPAC name of 4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile (CID 23405476) is 4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile.
What is the SMILES notation for 4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile?
The canonical SMILES for 4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile is CCOC(C)OC(C12CC3CC(CC(C(C)(CC)CC(C)C#N)(C3)C1)C2)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile?
The InChIKey is IWUZIICJDUSBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F18NO2/c1-6-20(5,9-16(3)14-50)21-10-18-8-19(11-21)13-22(12-18,15-21)23(52-17(4)51-7-2,24(32,33)26(36,37)28(40,41)30(44,45)46)25(34,35)27(38,39)29(42,43)31(47,48)49/h16-19H,6-13,15H2,1-5H3.
What are the key properties of 4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile?
4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile has a molecular weight of 797.61 g/mol, XLogP of 11.61, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(1-ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile is sourced from PubChem (CID 23405476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).