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

C30H35F18NO2 — CID 23405409

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-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile
SMILESCCC(C)(CC(C)C#N)C12CC3CC(C1)CC(C(OC(C)OC)(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)(C3)C2
InChIInChI=1S/C30H35F18NO2/c1-6-19(4,8-15(2)13-49)20-9-17-7-18(10-20)12-21(11-17,14-20)22(51-16(3)50-5,23(31,32)25(35,36)27(39,40)29(43,44)45)24(33,34)26(37,38)28(41,42)30(46,47)48/h15-18H,6-12,14H2,1-5H3
InChIKeyBWIRUMOEVULTKD-UHFFFAOYSA-N
MW783.58 g/mol
LogP11.22
Rot. Bonds14

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-methoxyethoxy)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-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile (PubChem CID 23405409) has the molecular formula C30H35F18NO2 and a molecular weight of 783.58 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-methoxyethoxy)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-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile
PubChem CID23405409
Molecular FormulaC30H35F18NO2
Molecular Weight783.58 g/mol
Exact Mass783.24
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-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile
SMILESCCC(C)(CC(C)C#N)C12CC3CC(C1)CC(C(OC(C)OC)(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)(C3)C2
InChIInChI=1S/C30H35F18NO2/c1-6-19(4,8-15(2)13-49)20-9-17-7-18(10-20)12-21(11-17,14-20)22(51-16(3)50-5,23(31,32)25(35,36)27(39,40)29(43,44)45)24(33,34)26(37,38)28(41,42)30(46,47)48/h15-18H,6-12,14H2,1-5H3
InChIKeyBWIRUMOEVULTKD-UHFFFAOYSA-N
XLogP11.22
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.58
LogP ≤ 511.22
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-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile (CID 23405409) 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-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile is CCC(C)(CC(C)C#N)C12CC3CC(C1)CC(C(OC(C)OC)(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)(C3)C2.
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-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile?
The InChIKey is BWIRUMOEVULTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F18NO2/c1-6-19(4,8-15(2)13-49)20-9-17-7-18(10-20)12-21(11-17,14-20)22(51-16(3)50-5,23(31,32)25(35,36)27(39,40)29(43,44)45)24(33,34)26(37,38)28(41,42)30(46,47)48/h15-18H,6-12,14H2,1-5H3.
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-methoxyethoxy)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-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile has a molecular weight of 783.58 g/mol, XLogP of 11.22, 14 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-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile is sourced from PubChem (CID 23405409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).