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

C22H32F8O3 — CID 58937715

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 2-(3,3-dimethylbutoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(COCCC(C)(C)C)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C2
InChIInChI=1S/C22H32F8O3/c1-12-13(2)15-8-14(12)9-19(15,10-32-7-6-18(3,4)5)17(31)33-11-20(25,26)22(29,30)21(27,28)16(23)24/h12-16H,6-11H2,1-5H3
InChIKeyDQGQSXMYAASPSE-UHFFFAOYSA-N
MW496.48 g/mol
LogP6.45
Rot. Bonds10

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

2,2,3,3,4,4,5,5-octafluoropentyl 2-(3,3-dimethylbutoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58937715) has the molecular formula C22H32F8O3 and a molecular weight of 496.48 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 2-(3,3-dimethylbutoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 2-(3,3-dimethylbutoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58937715
Molecular FormulaC22H32F8O3
Molecular Weight496.48 g/mol
Exact Mass496.22
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 2-(3,3-dimethylbutoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(COCCC(C)(C)C)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C2
InChIInChI=1S/C22H32F8O3/c1-12-13(2)15-8-14(12)9-19(15,10-32-7-6-18(3,4)5)17(31)33-11-20(25,26)22(29,30)21(27,28)16(23)24/h12-16H,6-11H2,1-5H3
InChIKeyDQGQSXMYAASPSE-UHFFFAOYSA-N
XLogP6.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2-(3,3-dimethylbutoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2-(3,3-dimethylbutoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 58937715) is 2,2,3,3,4,4,5,5-octafluoropentyl 2-(3,3-dimethylbutoxymethyl)-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-(3,3-dimethylbutoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 2-(3,3-dimethylbutoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(COCCC(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-(3,3-dimethylbutoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DQGQSXMYAASPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F8O3/c1-12-13(2)15-8-14(12)9-19(15,10-32-7-6-18(3,4)5)17(31)33-11-20(25,26)22(29,30)21(27,28)16(23)24/h12-16H,6-11H2,1-5H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 2-(3,3-dimethylbutoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
2,2,3,3,4,4,5,5-octafluoropentyl 2-(3,3-dimethylbutoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 496.48 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 2-(3,3-dimethylbutoxymethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58937715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).