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

C32H39F18NO2 — CID 23405408

IUPAC2,4-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
SMILESCCCOC(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/C32H39F18NO2/c1-6-8-52-18(4)53-24(25(33,34)27(37,38)29(41,42)31(45,46)47,26(35,36)28(39,40)30(43,44)32(48,49)50)23-13-19-9-20(14-23)12-22(11-19,16-23)21(5,7-2)10-17(3)15-51/h17-20H,6-14,16H2,1-5H3
InChIKeyYUNMMYHPNGUTKA-UHFFFAOYSA-N
MW811.63 g/mol
LogP12.00
Rot. Bonds16

About 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

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 (PubChem CID 23405408) has the molecular formula C32H39F18NO2 and a molecular weight of 811.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-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
PubChem CID23405408
Molecular FormulaC32H39F18NO2
Molecular Weight811.63 g/mol
Exact Mass811.27
IUPAC Name2,4-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
SMILESCCCOC(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/C32H39F18NO2/c1-6-8-52-18(4)53-24(25(33,34)27(37,38)29(41,42)31(45,46)47,26(35,36)28(39,40)30(43,44)32(48,49)50)23-13-19-9-20(14-23)12-22(11-19,16-23)21(5,7-2)10-17(3)15-51/h17-20H,6-14,16H2,1-5H3
InChIKeyYUNMMYHPNGUTKA-UHFFFAOYSA-N
XLogP12.00
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.63
LogP ≤ 512.00
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOC(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 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?
The InChIKey is YUNMMYHPNGUTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F18NO2/c1-6-8-52-18(4)53-24(25(33,34)27(37,38)29(41,42)31(45,46)47,26(35,36)28(39,40)30(43,44)32(48,49)50)23-13-19-9-20(14-23)12-22(11-19,16-23)21(5,7-2)10-17(3)15-51/h17-20H,6-14,16H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 811.63 g/mol, XLogP of 12.00, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23405408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).