4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile

C28H39F10NO2 — CID 23405474

IUPAC4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile
SMILESCCCCOC(C)OC(C12CC3CC(CC(C(CC)CC(C)C#N)(C3)C1)C2)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H39F10NO2/c1-5-7-8-40-18(4)41-24(25(29,30)27(33,34)35,26(31,32)28(36,37)38)23-13-19-10-20(14-23)12-22(11-19,16-23)21(6-2)9-17(3)15-39/h17-21H,5-14,16H2,1-4H3
InChIKeyJDVUALOQFPCCKJ-UHFFFAOYSA-N
MW611.61 g/mol
LogP9.46
Rot. Bonds13

About 4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile

4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile (PubChem CID 23405474) has the molecular formula C28H39F10NO2 and a molecular weight of 611.61 g/mol. Its IUPAC name is 4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile.

Molecular Properties

Compound Name4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile
PubChem CID23405474
Molecular FormulaC28H39F10NO2
Molecular Weight611.61 g/mol
Exact Mass611.28
IUPAC Name4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile
SMILESCCCCOC(C)OC(C12CC3CC(CC(C(CC)CC(C)C#N)(C3)C1)C2)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H39F10NO2/c1-5-7-8-40-18(4)41-24(25(29,30)27(33,34)35,26(31,32)28(36,37)38)23-13-19-10-20(14-23)12-22(11-19,16-23)21(6-2)9-17(3)15-39/h17-21H,5-14,16H2,1-4H3
InChIKeyJDVUALOQFPCCKJ-UHFFFAOYSA-N
XLogP9.46
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.61
LogP ≤ 59.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile?
The IUPAC name of 4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile (CID 23405474) is 4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile.
What is the SMILES notation for 4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile?
The canonical SMILES for 4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile is CCCCOC(C)OC(C12CC3CC(CC(C(CC)CC(C)C#N)(C3)C1)C2)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile?
The InChIKey is JDVUALOQFPCCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F10NO2/c1-5-7-8-40-18(4)41-24(25(29,30)27(33,34)35,26(31,32)28(36,37)38)23-13-19-10-20(14-23)12-22(11-19,16-23)21(6-2)9-17(3)15-39/h17-21H,5-14,16H2,1-4H3.
What are the key properties of 4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile?
4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile has a molecular weight of 611.61 g/mol, XLogP of 9.46, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(1-butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile is sourced from PubChem (CID 23405474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).