[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate

C13H19F3O4 — CID 58455659

IUPAC[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(C(C)(O)C(F)(F)F)C(O)C1
InChIInChI=1S/C13H19F3O4/c1-7(2)11(18)20-8-4-5-9(10(17)6-8)12(3,19)13(14,15)16/h8-10,17,19H,1,4-6H2,2-3H3
InChIKeyXULOOKQFOGIZGN-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.95
Rot. Bonds3

About [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate

[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 58455659) has the molecular formula C13H19F3O4 and a molecular weight of 296.29 g/mol. Its IUPAC name is [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
PubChem CID58455659
Molecular FormulaC13H19F3O4
Molecular Weight296.29 g/mol
Exact Mass296.12
IUPAC Name[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(C(C)(O)C(F)(F)F)C(O)C1
InChIInChI=1S/C13H19F3O4/c1-7(2)11(18)20-8-4-5-9(10(17)6-8)12(3,19)13(14,15)16/h8-10,17,19H,1,4-6H2,2-3H3
InChIKeyXULOOKQFOGIZGN-UHFFFAOYSA-N
XLogP1.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
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 [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate (CID 58455659) is [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(C(C)(O)C(F)(F)F)C(O)C1.
What is the InChIKey of [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is XULOOKQFOGIZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O4/c1-7(2)11(18)20-8-4-5-9(10(17)6-8)12(3,19)13(14,15)16/h8-10,17,19H,1,4-6H2,2-3H3.
What are the key properties of [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
[3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 296.29 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58455659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).