bis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate

C22H24F10O10 — CID 89116218

IUPACbis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate
SMILESC=C(C)C(=O)OC(CC(=O)OC(CC)C(F)(F)C(=O)OCC(F)(F)F)C(=O)OC(CC)C(F)(F)C(=O)OCC(F)(F)F
InChIInChI=1S/C22H24F10O10/c1-5-12(21(29,30)17(36)38-8-19(23,24)25)41-14(33)7-11(40-15(34)10(3)4)16(35)42-13(6-2)22(31,32)18(37)39-9-20(26,27)28/h11-13H,3,5-9H2,1-2,4H3
InChIKeyCBJRDYHWZBKVKY-UHFFFAOYSA-N
MW638.40 g/mol
LogP3.99
Rot. Bonds15

About bis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate

bis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate (PubChem CID 89116218) has the molecular formula C22H24F10O10 and a molecular weight of 638.40 g/mol. Its IUPAC name is bis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate.

Molecular Properties

Compound Namebis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate
PubChem CID89116218
Molecular FormulaC22H24F10O10
Molecular Weight638.40 g/mol
Exact Mass638.12
IUPAC Namebis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate
SMILESC=C(C)C(=O)OC(CC(=O)OC(CC)C(F)(F)C(=O)OCC(F)(F)F)C(=O)OC(CC)C(F)(F)C(=O)OCC(F)(F)F
InChIInChI=1S/C22H24F10O10/c1-5-12(21(29,30)17(36)38-8-19(23,24)25)41-14(33)7-11(40-15(34)10(3)4)16(35)42-13(6-2)22(31,32)18(37)39-9-20(26,27)28/h11-13H,3,5-9H2,1-2,4H3
InChIKeyCBJRDYHWZBKVKY-UHFFFAOYSA-N
XLogP3.99
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate?
The IUPAC name of bis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate (CID 89116218) is bis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate.
What is the SMILES notation for bis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate?
The canonical SMILES for bis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate is C=C(C)C(=O)OC(CC(=O)OC(CC)C(F)(F)C(=O)OCC(F)(F)F)C(=O)OC(CC)C(F)(F)C(=O)OCC(F)(F)F.
What is the InChIKey of bis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate?
The InChIKey is CBJRDYHWZBKVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F10O10/c1-5-12(21(29,30)17(36)38-8-19(23,24)25)41-14(33)7-11(40-15(34)10(3)4)16(35)42-13(6-2)22(31,32)18(37)39-9-20(26,27)28/h11-13H,3,5-9H2,1-2,4H3.
What are the key properties of bis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate?
bis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate has a molecular weight of 638.40 g/mol, XLogP of 3.99, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-(2-methylprop-2-enoyloxy)butanedioate is sourced from PubChem (CID 89116218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).