bis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

C23H32F4O8 — CID 70936439

IUPACbis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)C(F)(F)C(CC)OC(=O)C1C2CCC(C2)C1C(=O)OC(CC)C(F)(F)C(=O)OCC
InChIInChI=1S/C23H32F4O8/c1-5-14(22(24,25)20(30)32-7-3)34-18(28)16-12-9-10-13(11-12)17(16)19(29)35-15(6-2)23(26,27)21(31)33-8-4/h12-17H,5-11H2,1-4H3
InChIKeyJIGBRBYENLMZCQ-UHFFFAOYSA-N
MW512.49 g/mol
LogP3.69
Rot. Bonds12

About bis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

bis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 70936439) has the molecular formula C23H32F4O8 and a molecular weight of 512.49 g/mol. Its IUPAC name is bis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID70936439
Molecular FormulaC23H32F4O8
Molecular Weight512.49 g/mol
Exact Mass512.20
IUPAC Namebis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)C(F)(F)C(CC)OC(=O)C1C2CCC(C2)C1C(=O)OC(CC)C(F)(F)C(=O)OCC
InChIInChI=1S/C23H32F4O8/c1-5-14(22(24,25)20(30)32-7-3)34-18(28)16-12-9-10-13(11-12)17(16)19(29)35-15(6-2)23(26,27)21(31)33-8-4/h12-17H,5-11H2,1-4H3
InChIKeyJIGBRBYENLMZCQ-UHFFFAOYSA-N
XLogP3.69
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of bis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 70936439) is bis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for bis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for bis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)C(F)(F)C(CC)OC(=O)C1C2CCC(C2)C1C(=O)OC(CC)C(F)(F)C(=O)OCC.
What is the InChIKey of bis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is JIGBRBYENLMZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F4O8/c1-5-14(22(24,25)20(30)32-7-3)34-18(28)16-12-9-10-13(11-12)17(16)19(29)35-15(6-2)23(26,27)21(31)33-8-4/h12-17H,5-11H2,1-4H3.
What are the key properties of bis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
bis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 512.49 g/mol, XLogP of 3.69, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethoxy-2,2-difluoro-1-oxopentan-3-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 70936439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).