2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

C18H23F5O6 — CID 122663899

IUPAC2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC(C(=O)OCC(F)(F)CC(F)(F)F)C2CC1OC2=O
InChIInChI=1S/C18H23F5O6/c1-4-16(2,3)15(26)29-12-5-9(10-6-11(12)28-14(10)25)13(24)27-8-17(19,20)7-18(21,22)23/h9-12H,4-8H2,1-3H3
InChIKeyDKAZLICTKZBDGE-UHFFFAOYSA-N
MW430.37 g/mol
LogP3.42
Rot. Bonds7

About 2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 122663899) has the molecular formula C18H23F5O6 and a molecular weight of 430.37 g/mol. Its IUPAC name is 2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID122663899
Molecular FormulaC18H23F5O6
Molecular Weight430.37 g/mol
Exact Mass430.14
IUPAC Name2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC(C(=O)OCC(F)(F)CC(F)(F)F)C2CC1OC2=O
InChIInChI=1S/C18H23F5O6/c1-4-16(2,3)15(26)29-12-5-9(10-6-11(12)28-14(10)25)13(24)27-8-17(19,20)7-18(21,22)23/h9-12H,4-8H2,1-3H3
InChIKeyDKAZLICTKZBDGE-UHFFFAOYSA-N
XLogP3.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-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 2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (CID 122663899) is 2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for 2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for 2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is CCC(C)(C)C(=O)OC1CC(C(=O)OCC(F)(F)CC(F)(F)F)C2CC1OC2=O.
What is the InChIKey of 2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is DKAZLICTKZBDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F5O6/c1-4-16(2,3)15(26)29-12-5-9(10-6-11(12)28-14(10)25)13(24)27-8-17(19,20)7-18(21,22)23/h9-12H,4-8H2,1-3H3.
What are the key properties of 2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 430.37 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,4-pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 122663899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).