4-[3-[5-(1-butoxyethoxy)-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

C33H41F18NO2 — CID 23405475

IUPAC4-[3-[5-(1-butoxyethoxy)-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
SMILESCCCCOC(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/C33H41F18NO2/c1-6-8-9-53-19(4)54-25(26(34,35)28(38,39)30(42,43)32(46,47)48,27(36,37)29(40,41)31(44,45)33(49,50)51)24-14-20-10-21(15-24)13-23(12-20,17-24)22(5,7-2)11-18(3)16-52/h18-21H,6-15,17H2,1-5H3
InChIKeyZSRIXZFUUPKCIM-UHFFFAOYSA-N
MW825.66 g/mol
LogP12.39
Rot. Bonds17

About 4-[3-[5-(1-butoxyethoxy)-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-butoxyethoxy)-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 23405475) has the molecular formula C33H41F18NO2 and a molecular weight of 825.66 g/mol. Its IUPAC name is 4-[3-[5-(1-butoxyethoxy)-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-butoxyethoxy)-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 CID23405475
Molecular FormulaC33H41F18NO2
Molecular Weight825.66 g/mol
Exact Mass825.28
IUPAC Name4-[3-[5-(1-butoxyethoxy)-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
SMILESCCCCOC(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/C33H41F18NO2/c1-6-8-9-53-19(4)54-25(26(34,35)28(38,39)30(42,43)32(46,47)48,27(36,37)29(40,41)31(44,45)33(49,50)51)24-14-20-10-21(15-24)13-23(12-20,17-24)22(5,7-2)11-18(3)16-52/h18-21H,6-15,17H2,1-5H3
InChIKeyZSRIXZFUUPKCIM-UHFFFAOYSA-N
XLogP12.39
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.66
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-[5-(1-butoxyethoxy)-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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Related Compounds

1-[2-(1-Ethoxyethoxy)-1,1,1,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl]-3-hexan-3-yladamantane
CID 23405307
2-[4-(1-Ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile
CID 23405399
4-[3-[1,1,1,3,3,3-Hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
CID 23405407
2,4-Dimethyl-4-[3-[1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluoro-5-(1-propoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile
CID 23405408
2,4-Dimethyl-4-[3-[1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluoro-5-(1-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile
CID 23405409
4-[3-[1,1,1,3,3,3-Hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2-methylhexanenitrile
CID 23405432
1-[1,1,1,3,3,4,4,5,5,6,6,6-Dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane
CID 23405436
4-[3-[3-(1-Butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile
CID 23405474
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
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
CID 23405477
4-[4-(1-Butoxyethoxy)-4-fluoro-1-adamantyl]-2-methylhexanenitrile
CID 23405485
4-[4-Fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile
CID 23405497

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(1-butoxyethoxy)-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-butoxyethoxy)-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 23405475) is 4-[3-[5-(1-butoxyethoxy)-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-butoxyethoxy)-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-butoxyethoxy)-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 CCCCOC(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-butoxyethoxy)-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 ZSRIXZFUUPKCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F18NO2/c1-6-8-9-53-19(4)54-25(26(34,35)28(38,39)30(42,43)32(46,47)48,27(36,37)29(40,41)31(44,45)33(49,50)51)24-14-20-10-21(15-24)13-23(12-20,17-24)22(5,7-2)11-18(3)16-52/h18-21H,6-15,17H2,1-5H3.
What are the key properties of 4-[3-[5-(1-butoxyethoxy)-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-butoxyethoxy)-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 825.66 g/mol, XLogP of 12.39, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(1-butoxyethoxy)-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 23405475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).