[5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate

C20H24F12O5 — CID 126537216

IUPAC[5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate
SMILESC=COC(C)(C)C(OCCC(CC)(OC(=O)C(=C)C)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H24F12O5/c1-7-14(37-12(33)11(3)4,15(34,17(21,22)23)18(24,25)26)9-10-36-16(19(27,28)29,20(30,31)32)13(5,6)35-8-2/h8,34H,2-3,7,9-10H2,1,4-6H3
InChIKeyRLNZNCSVRUPPNC-UHFFFAOYSA-N
MW572.38 g/mol
LogP6.32
Rot. Bonds11

About [5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate

[5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate (PubChem CID 126537216) has the molecular formula C20H24F12O5 and a molecular weight of 572.38 g/mol. Its IUPAC name is [5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate
PubChem CID126537216
Molecular FormulaC20H24F12O5
Molecular Weight572.38 g/mol
Exact Mass572.14
IUPAC Name[5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate
SMILESC=COC(C)(C)C(OCCC(CC)(OC(=O)C(=C)C)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H24F12O5/c1-7-14(37-12(33)11(3)4,15(34,17(21,22)23)18(24,25)26)9-10-36-16(19(27,28)29,20(30,31)32)13(5,6)35-8-2/h8,34H,2-3,7,9-10H2,1,4-6H3
InChIKeyRLNZNCSVRUPPNC-UHFFFAOYSA-N
XLogP6.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.38
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate (CID 126537216) is [5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate is C=COC(C)(C)C(OCCC(CC)(OC(=O)C(=C)C)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate?
The InChIKey is RLNZNCSVRUPPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F12O5/c1-7-14(37-12(33)11(3)4,15(34,17(21,22)23)18(24,25)26)9-10-36-16(19(27,28)29,20(30,31)32)13(5,6)35-8-2/h8,34H,2-3,7,9-10H2,1,4-6H3.
What are the key properties of [5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate?
[5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate has a molecular weight of 572.38 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-ethenoxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-yl]oxy-3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 126537216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).