[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate

C17H20F6O6 — CID 121359226

IUPAC[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C(OC(=O)C1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F6O6/c1-10(2)12(24)27-8-9-28-14(26)15(16(18,19)20,17(21,22)23)29-13(25)11-6-4-3-5-7-11/h11H,1,3-9H2,2H3
InChIKeyRYINXUWEOSXCEK-UHFFFAOYSA-N
MW434.33 g/mol
LogP3.64
Rot. Bonds7

About [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate

[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate (PubChem CID 121359226) has the molecular formula C17H20F6O6 and a molecular weight of 434.33 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate
PubChem CID121359226
Molecular FormulaC17H20F6O6
Molecular Weight434.33 g/mol
Exact Mass434.12
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C(OC(=O)C1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F6O6/c1-10(2)12(24)27-8-9-28-14(26)15(16(18,19)20,17(21,22)23)29-13(25)11-6-4-3-5-7-11/h11H,1,3-9H2,2H3
InChIKeyRYINXUWEOSXCEK-UHFFFAOYSA-N
XLogP3.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate (CID 121359226) is [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate is C=C(C)C(=O)OCCOC(=O)C(OC(=O)C1CCCCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate?
The InChIKey is RYINXUWEOSXCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6O6/c1-10(2)12(24)27-8-9-28-14(26)15(16(18,19)20,17(21,22)23)29-13(25)11-6-4-3-5-7-11/h11H,1,3-9H2,2H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate?
[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate has a molecular weight of 434.33 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 121359226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).