[2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate

C21H29F3O10 — CID 118546560

IUPAC[2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(C)(COC(=O)C(C)(C)OC(C)=O)COC(=O)C(C)(OC(C)=O)C(F)(F)F
InChIInChI=1S/C21H29F3O10/c1-12(2)15(27)30-9-19(7,10-31-16(28)18(5,6)33-13(3)25)11-32-17(29)20(8,21(22,23)24)34-14(4)26/h1,9-11H2,2-8H3
InChIKeyLQLJPJIZHXUNNP-UHFFFAOYSA-N
MW498.45 g/mol
LogP2.42
Rot. Bonds11

About [2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate

[2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 118546560) has the molecular formula C21H29F3O10 and a molecular weight of 498.45 g/mol. Its IUPAC name is [2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name[2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate
PubChem CID118546560
Molecular FormulaC21H29F3O10
Molecular Weight498.45 g/mol
Exact Mass498.17
IUPAC Name[2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(C)(COC(=O)C(C)(C)OC(C)=O)COC(=O)C(C)(OC(C)=O)C(F)(F)F
InChIInChI=1S/C21H29F3O10/c1-12(2)15(27)30-9-19(7,10-31-16(28)18(5,6)33-13(3)25)11-32-17(29)20(8,21(22,23)24)34-14(4)26/h1,9-11H2,2-8H3
InChIKeyLQLJPJIZHXUNNP-UHFFFAOYSA-N
XLogP2.42
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 52.42
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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Related Compounds

[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate
CID 118546550
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 88566374
[2-[[hydroxy-[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87503837
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
CID 170682365
[2,2,3,3,4,4,5,5,6,6-decafluoro-7-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 87083622
[2,4,4-trimethyl-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 174553276
[3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate
CID 87146200
2-(1,1,1-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl 2-methylprop-2-enoate
CID 58276095
1-O-methyl 4-O-(2,2,2-trifluoroethyl) 3,3-difluoro-2-methyl-2-(2-methylprop-2-enoyloxy)butanedioate
CID 162545268
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate
CID 139753274

Frequently Asked Questions

What is the IUPAC name of [2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of [2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate (CID 118546560) is [2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for [2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for [2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate is C=C(C)C(=O)OCC(C)(COC(=O)C(C)(C)OC(C)=O)COC(=O)C(C)(OC(C)=O)C(F)(F)F.
What is the InChIKey of [2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is LQLJPJIZHXUNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O10/c1-12(2)15(27)30-9-19(7,10-31-16(28)18(5,6)33-13(3)25)11-32-17(29)20(8,21(22,23)24)34-14(4)26/h1,9-11H2,2-8H3.
What are the key properties of [2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate?
[2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 498.45 g/mol, XLogP of 2.42, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-acetyloxy-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 118546560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).