1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate

C21H28F4O6 — CID 121329839

IUPAC1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COC(=O)C(F)(F)C1CCCC1)COC(=O)C(F)(F)C1CCCC1
InChIInChI=1S/C21H28F4O6/c1-13(2)17(26)31-16(11-29-18(27)20(22,23)14-7-3-4-8-14)12-30-19(28)21(24,25)15-9-5-6-10-15/h14-16H,1,3-12H2,2H3
InChIKeyYVQCODMDKQLQPA-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.21
Rot. Bonds10

About 1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate

1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate (PubChem CID 121329839) has the molecular formula C21H28F4O6 and a molecular weight of 452.44 g/mol. Its IUPAC name is 1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate
PubChem CID121329839
Molecular FormulaC21H28F4O6
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Name1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COC(=O)C(F)(F)C1CCCC1)COC(=O)C(F)(F)C1CCCC1
InChIInChI=1S/C21H28F4O6/c1-13(2)17(26)31-16(11-29-18(27)20(22,23)14-7-3-4-8-14)12-30-19(28)21(24,25)15-9-5-6-10-15/h14-16H,1,3-12H2,2H3
InChIKeyYVQCODMDKQLQPA-UHFFFAOYSA-N
XLogP4.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[1-(2-cyclopentylacetyl)oxy-3-(2-cyclopentyl-2,2-difluoroacetyl)oxypropan-2-yl] 2-methylprop-2-enoate
CID 121325473
2-cyclohexyl-2,2-difluoroacetamide;ethyl 2-cyclohexyl-2,2-difluoroacetate
CID 158104512
(2,2-dicyclopentyl-2-hydroxyethyl) 2-methylprop-2-enoate
CID 57100902
1,3-di(prop-2-enoyloxy)propan-2-yl 2-methylprop-2-enoate
CID 57056208
[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 134298005
(5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate
CID 139913005
[3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate
CID 134298011
3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate
CID 67522933
[2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate
CID 134298035
[4,4,5,5,6,7,7,7-octafluoro-2-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 139821954
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-(2-methylprop-2-enoyloxy)dodecyl] 2-methylprop-2-enoate
CID 139878018
2-cyclopentylpropan-2-yl 2-methylprop-2-enoate
CID 59130085

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate (CID 121329839) is 1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(COC(=O)C(F)(F)C1CCCC1)COC(=O)C(F)(F)C1CCCC1.
What is the InChIKey of 1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate?
The InChIKey is YVQCODMDKQLQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F4O6/c1-13(2)17(26)31-16(11-29-18(27)20(22,23)14-7-3-4-8-14)12-30-19(28)21(24,25)15-9-5-6-10-15/h14-16H,1,3-12H2,2H3.
What are the key properties of 1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate?
1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 452.44 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 121329839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).