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

C21H19F17O4 — CID 21328834

IUPACdiethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)bicyclo[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)C2
InChIInChI=1S/C21H19F17O4/c1-3-41-12(39)10-7-5-8(11(10)13(40)42-4-2)9(6-7)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/h7-11H,3-6H2,1-2H3
InChIKeyBPYMJEVPUDQWMO-UHFFFAOYSA-N
MW658.34 g/mol
LogP7.01
Rot. Bonds11

About diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)bicyclo[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)bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 21328834) has the molecular formula C21H19F17O4 and a molecular weight of 658.34 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)bicyclo[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)bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID21328834
Molecular FormulaC21H19F17O4
Molecular Weight658.34 g/mol
Exact Mass658.10
IUPAC Namediethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)bicyclo[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)C2
InChIInChI=1S/C21H19F17O4/c1-3-41-12(39)10-7-5-8(11(10)13(40)42-4-2)9(6-7)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/h7-11H,3-6H2,1-2H3
InChIKeyBPYMJEVPUDQWMO-UHFFFAOYSA-N
XLogP7.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.34
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)bicyclo[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)bicyclo[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)bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 21328834) is diethyl 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)bicyclo[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)bicyclo[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)bicyclo[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)C2.
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)bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is BPYMJEVPUDQWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F17O4/c1-3-41-12(39)10-7-5-8(11(10)13(40)42-4-2)9(6-7)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/h7-11H,3-6H2,1-2H3.
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)bicyclo[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)bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 658.34 g/mol, XLogP of 7.01, 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)bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 21328834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).