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

C21H30F6O6 — CID 91602821

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2CCCC21.CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20O4.C8H10F6O2/c1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;1-3-4(2)5(15)16-6(7(9,10)11)8(12,13)14/h8-10H,4-7H2,1-3H3;4,6H,3H2,1-2H3
InChIKeyVLODORPRIVLJFQ-UHFFFAOYSA-N
MW492.45 g/mol
LogP5.13
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;(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-methylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate (PubChem CID 91602821) has the molecular formula C21H30F6O6 and a molecular weight of 492.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;(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-methylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
PubChem CID91602821
Molecular FormulaC21H30F6O6
Molecular Weight492.45 g/mol
Exact Mass492.19
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2CCCC21.CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20O4.C8H10F6O2/c1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;1-3-4(2)5(15)16-6(7(9,10)11)8(12,13)14/h8-10H,4-7H2,1-3H3;4,6H,3H2,1-2H3
InChIKeyVLODORPRIVLJFQ-UHFFFAOYSA-N
XLogP5.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 55.13
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-methylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;(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-methylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate (CID 91602821) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;(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-methylbutanoate;(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-methylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C(=O)OC2CCCC21.CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is VLODORPRIVLJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4.C8H10F6O2/c1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;1-3-4(2)5(15)16-6(7(9,10)11)8(12,13)14/h8-10H,4-7H2,1-3H3;4,6H,3H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylbutanoate;(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-methylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 492.45 g/mol, XLogP of 5.13, 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-methylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 91602821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).