[3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate

C20H29F3O8 — CID 134298011

IUPAC[3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate
SMILESC=C(C)C(=O)OC(COC(=O)C(C)(C)F)C(COC(=O)C(C)(C)F)OC(=O)C(C)(C)F
InChIInChI=1S/C20H29F3O8/c1-11(2)14(24)30-12(9-28-15(25)18(3,4)21)13(31-17(27)20(7,8)23)10-29-16(26)19(5,6)22/h12-13H,1,9-10H2,2-8H3
InChIKeyNZJUNWLAXGHPAY-UHFFFAOYSA-N
MW454.44 g/mol
LogP2.72
Rot. Bonds11

About [3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate

[3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate (PubChem CID 134298011) has the molecular formula C20H29F3O8 and a molecular weight of 454.44 g/mol. Its IUPAC name is [3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Name[3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate
PubChem CID134298011
Molecular FormulaC20H29F3O8
Molecular Weight454.44 g/mol
Exact Mass454.18
IUPAC Name[3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate
SMILESC=C(C)C(=O)OC(COC(=O)C(C)(C)F)C(COC(=O)C(C)(C)F)OC(=O)C(C)(C)F
InChIInChI=1S/C20H29F3O8/c1-11(2)14(24)30-12(9-28-15(25)18(3,4)21)13(31-17(27)20(7,8)23)10-29-16(26)19(5,6)22/h12-13H,1,9-10H2,2-8H3
InChIKeyNZJUNWLAXGHPAY-UHFFFAOYSA-N
XLogP2.72
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.72
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[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate
CID 134298038
[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
diaminomethyl 2-methylprop-2-enoate
CID 18522879
(4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate
CID 139912990
1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate
CID 121329839
(2,2,3,3-tetrafluoro-1-hydroxybutyl) 2-methylprop-2-enoate
CID 21187236
[1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate
CID 88658910
[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
CID 118200750
1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate
CID 162509246
[(2S)-2-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 88713969
[2-(tert-butylamino)-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 22750442

Frequently Asked Questions

What is the IUPAC name of [3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate?
The IUPAC name of [3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate (CID 134298011) is [3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate.
What is the SMILES notation for [3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate?
The canonical SMILES for [3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate is C=C(C)C(=O)OC(COC(=O)C(C)(C)F)C(COC(=O)C(C)(C)F)OC(=O)C(C)(C)F.
What is the InChIKey of [3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate?
The InChIKey is NZJUNWLAXGHPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O8/c1-11(2)14(24)30-12(9-28-15(25)18(3,4)21)13(31-17(27)20(7,8)23)10-29-16(26)19(5,6)22/h12-13H,1,9-10H2,2-8H3.
What are the key properties of [3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate?
[3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate has a molecular weight of 454.44 g/mol, XLogP of 2.72, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate is sourced from PubChem (CID 134298011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).