[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] 4-oxocyclohexane-1-carboxylate

C17H18F6O7 — CID 121359151

IUPAC[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] 4-oxocyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C(OC(=O)C1CCC(=O)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F6O7/c1-9(2)12(25)28-7-8-29-14(27)15(16(18,19)20,17(21,22)23)30-13(26)10-3-5-11(24)6-4-10/h10H,1,3-8H2,2H3
InChIKeyHLMSTKZOXSWHML-UHFFFAOYSA-N
MW448.31 g/mol
LogP2.81
Rot. Bonds7

About [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] 4-oxocyclohexane-1-carboxylate

[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] 4-oxocyclohexane-1-carboxylate (PubChem CID 121359151) has the molecular formula C17H18F6O7 and a molecular weight of 448.31 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] 4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] 4-oxocyclohexane-1-carboxylate
PubChem CID121359151
Molecular FormulaC17H18F6O7
Molecular Weight448.31 g/mol
Exact Mass448.10
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] 4-oxocyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C(OC(=O)C1CCC(=O)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F6O7/c1-9(2)12(25)28-7-8-29-14(27)15(16(18,19)20,17(21,22)23)30-13(26)10-3-5-11(24)6-4-10/h10H,1,3-8H2,2H3
InChIKeyHLMSTKZOXSWHML-UHFFFAOYSA-N
XLogP2.81
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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] 4-oxocyclohexane-1-carboxylate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] 4-oxocyclohexane-1-carboxylate (CID 121359151) is [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] 4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] 4-oxocyclohexane-1-carboxylate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] 4-oxocyclohexane-1-carboxylate is C=C(C)C(=O)OCCOC(=O)C(OC(=O)C1CCC(=O)CC1)(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] 4-oxocyclohexane-1-carboxylate?
The InChIKey is HLMSTKZOXSWHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6O7/c1-9(2)12(25)28-7-8-29-14(27)15(16(18,19)20,17(21,22)23)30-13(26)10-3-5-11(24)6-4-10/h10H,1,3-8H2,2H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] 4-oxocyclohexane-1-carboxylate?
[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-yl] 4-oxocyclohexane-1-carboxylate has a molecular weight of 448.31 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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] 4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 121359151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).