diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate

C21H18F17IO4 — CID 21328836

IUPACdiethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)C1C2CC(C1C(=O)OCC)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2I
InChIInChI=1S/C21H18F17IO4/c1-3-42-12(40)8-6-5-7(9(8)13(41)43-4-2)11(39)10(6)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h6-11H,3-5H2,1-2H3
InChIKeyFFUBPHCXMFZFSR-UHFFFAOYSA-N
MW784.24 g/mol
LogP7.42
Rot. Bonds11

About diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate

diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 21328836) has the molecular formula C21H18F17IO4 and a molecular weight of 784.24 g/mol. Its IUPAC name is diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID21328836
Molecular FormulaC21H18F17IO4
Molecular Weight784.24 g/mol
Exact Mass784.00
IUPAC Namediethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)C1C2CC(C1C(=O)OCC)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2I
InChIInChI=1S/C21H18F17IO4/c1-3-42-12(40)8-6-5-7(9(8)13(41)43-4-2)11(39)10(6)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h6-11H,3-5H2,1-2H3
InChIKeyFFUBPHCXMFZFSR-UHFFFAOYSA-N
XLogP7.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.24
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 21328836) is diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)C1C2CC(C1C(=O)OCC)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2I.
What is the InChIKey of diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is FFUBPHCXMFZFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F17IO4/c1-3-42-12(40)8-6-5-7(9(8)13(41)43-4-2)11(39)10(6)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h6-11H,3-5H2,1-2H3.
What are the key properties of diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate?
diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 784.24 g/mol, XLogP of 7.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-iodobicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 21328836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).