1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate

C22H32F6O6 — CID 90874536

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1C(=O)OC2CCCC21
InChIInChI=1S/C13H20O4.C9H12F6O2/c1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15/h8-10H,4-7H2,1-3H3;5H,4H2,1-3H3
InChIKeyXWAMLILIQHJVNV-UHFFFAOYSA-N
MW506.48 g/mol
LogP5.52
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate (PubChem CID 90874536) has the molecular formula C22H32F6O6 and a molecular weight of 506.48 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
PubChem CID90874536
Molecular FormulaC22H32F6O6
Molecular Weight506.48 g/mol
Exact Mass506.21
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1C(=O)OC2CCCC21
InChIInChI=1S/C13H20O4.C9H12F6O2/c1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15/h8-10H,4-7H2,1-3H3;5H,4H2,1-3H3
InChIKeyXWAMLILIQHJVNV-UHFFFAOYSA-N
XLogP5.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate 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 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate (CID 90874536) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1C(=O)OC2CCCC21.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is XWAMLILIQHJVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4.C9H12F6O2/c1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15/h8-10H,4-7H2,1-3H3;5H,4H2,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 506.48 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 90874536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).