[3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate

C23H32F6O8 — CID 134298038

IUPAC[3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate
SMILESC=C(C)C(=O)OC(COC(=O)C(F)(F)C(C)C)C(COC(=O)C(F)(F)C(C)C)OC(=O)C(F)(F)C(C)C
InChIInChI=1S/C23H32F6O8/c1-11(2)17(30)36-15(9-34-18(31)21(24,25)12(3)4)16(37-20(33)23(28,29)14(7)8)10-35-19(32)22(26,27)13(5)6/h12-16H,1,9-10H2,2-8H3
InChIKeyKZBRPIDFABYSGV-UHFFFAOYSA-N
MW550.49 g/mol
LogP4.35
Rot. Bonds14

About [3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate

[3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate (PubChem CID 134298038) has the molecular formula C23H32F6O8 and a molecular weight of 550.49 g/mol. Its IUPAC name is [3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate.

Molecular Properties

Compound Name[3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate
PubChem CID134298038
Molecular FormulaC23H32F6O8
Molecular Weight550.49 g/mol
Exact Mass550.20
IUPAC Name[3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate
SMILESC=C(C)C(=O)OC(COC(=O)C(F)(F)C(C)C)C(COC(=O)C(F)(F)C(C)C)OC(=O)C(F)(F)C(C)C
InChIInChI=1S/C23H32F6O8/c1-11(2)17(30)36-15(9-34-18(31)21(24,25)12(3)4)16(37-20(33)23(28,29)14(7)8)10-35-19(32)22(26,27)13(5)6/h12-16H,1,9-10H2,2-8H3
InChIKeyKZBRPIDFABYSGV-UHFFFAOYSA-N
XLogP4.35
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

[3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate
CID 134298011
[3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate
CID 167596936
2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 88603957
butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
CID 86663489
1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate
CID 162509246
[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
CID 118200750
(4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate
CID 139912990
propan-2-yl 2-methylprop-2-enoate
CID 146421311
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate
CID 121329839
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate
CID 89484769

Frequently Asked Questions

What is the IUPAC name of [3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate?
The IUPAC name of [3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate (CID 134298038) is [3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate.
What is the SMILES notation for [3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate?
The canonical SMILES for [3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate is C=C(C)C(=O)OC(COC(=O)C(F)(F)C(C)C)C(COC(=O)C(F)(F)C(C)C)OC(=O)C(F)(F)C(C)C.
What is the InChIKey of [3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate?
The InChIKey is KZBRPIDFABYSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F6O8/c1-11(2)17(30)36-15(9-34-18(31)21(24,25)12(3)4)16(37-20(33)23(28,29)14(7)8)10-35-19(32)22(26,27)13(5)6/h12-16H,1,9-10H2,2-8H3.
What are the key properties of [3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate?
[3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate has a molecular weight of 550.49 g/mol, XLogP of 4.35, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate is sourced from PubChem (CID 134298038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).