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

C15H23F3O4 — CID 129118478

IUPAC[3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C(C)(C)OCC(C)(O)C(F)(F)F)C1
InChIInChI=1S/C15H23F3O4/c1-9(2)12(19)22-11-6-10(7-11)13(3,4)21-8-14(5,20)15(16,17)18/h10-11,20H,1,6-8H2,2-5H3
InChIKeyMUEQJTRJFKMKAY-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.99
Rot. Bonds6

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

[3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate (PubChem CID 129118478) has the molecular formula C15H23F3O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate
PubChem CID129118478
Molecular FormulaC15H23F3O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name[3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C(C)(C)OCC(C)(O)C(F)(F)F)C1
InChIInChI=1S/C15H23F3O4/c1-9(2)12(19)22-11-6-10(7-11)13(3,4)21-8-14(5,20)15(16,17)18/h10-11,20H,1,6-8H2,2-5H3
InChIKeyMUEQJTRJFKMKAY-UHFFFAOYSA-N
XLogP2.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.99
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 [3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate (CID 129118478) is [3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC(C(C)(C)OCC(C)(O)C(F)(F)F)C1.
What is the InChIKey of [3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate?
The InChIKey is MUEQJTRJFKMKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O4/c1-9(2)12(19)22-11-6-10(7-11)13(3,4)21-8-14(5,20)15(16,17)18/h10-11,20H,1,6-8H2,2-5H3.
What are the key properties of [3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate?
[3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate has a molecular weight of 324.34 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).