[2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate

C17H27F3O4 — CID 129118467

IUPAC[2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1C(C)(C)OCC(C)(O)C(F)(F)F
InChIInChI=1S/C17H27F3O4/c1-11(2)14(21)24-13-9-7-6-8-12(13)15(3,4)23-10-16(5,22)17(18,19)20/h12-13,22H,1,6-10H2,2-5H3
InChIKeyZUAPVLCWKGLECJ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.77
Rot. Bonds6

About [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate

[2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 129118467) has the molecular formula C17H27F3O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate
PubChem CID129118467
Molecular FormulaC17H27F3O4
Molecular Weight352.39 g/mol
Exact Mass352.19
IUPAC Name[2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1C(C)(C)OCC(C)(O)C(F)(F)F
InChIInChI=1S/C17H27F3O4/c1-11(2)14(21)24-13-9-7-6-8-12(13)15(3,4)23-10-16(5,22)17(18,19)20/h12-13,22H,1,6-10H2,2-5H3
InChIKeyZUAPVLCWKGLECJ-UHFFFAOYSA-N
XLogP3.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate (CID 129118467) is [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCCC1C(C)(C)OCC(C)(O)C(F)(F)F.
What is the InChIKey of [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is ZUAPVLCWKGLECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O4/c1-11(2)14(21)24-13-9-7-6-8-12(13)15(3,4)23-10-16(5,22)17(18,19)20/h12-13,22H,1,6-10H2,2-5H3.
What are the key properties of [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate?
[2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 352.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).