2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C21H28F8O4 — CID 58937687

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(COC(=O)C(C)(C)C)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C2
InChIInChI=1S/C21H28F8O4/c1-10-11(2)13-6-12(10)7-18(13,8-32-15(30)17(3,4)5)16(31)33-9-19(24,25)21(28,29)20(26,27)14(22)23/h10-14H,6-9H2,1-5H3
InChIKeyPZHZXEUHJOMKKD-UHFFFAOYSA-N
MW496.44 g/mol
LogP5.59
Rot. Bonds8

About 2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58937687) has the molecular formula C21H28F8O4 and a molecular weight of 496.44 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58937687
Molecular FormulaC21H28F8O4
Molecular Weight496.44 g/mol
Exact Mass496.19
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(COC(=O)C(C)(C)C)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C2
InChIInChI=1S/C21H28F8O4/c1-10-11(2)13-6-12(10)7-18(13,8-32-15(30)17(3,4)5)16(31)33-9-19(24,25)21(28,29)20(26,27)14(22)23/h10-14H,6-9H2,1-5H3
InChIKeyPZHZXEUHJOMKKD-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 58937687) is 2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(COC(=O)C(C)(C)C)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C2.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PZHZXEUHJOMKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F8O4/c1-10-11(2)13-6-12(10)7-18(13,8-32-15(30)17(3,4)5)16(31)33-9-19(24,25)21(28,29)20(26,27)14(22)23/h10-14H,6-9H2,1-5H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 496.44 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 2-(2,2-dimethylpropanoyloxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58937687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).