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

C15H23F3O4 — CID 129118471

IUPAC[2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC1C(C)(C)OCC(C)(O)C(F)(F)F
InChIInChI=1S/C15H23F3O4/c1-9(2)12(19)22-11-7-6-10(11)13(3,4)21-8-14(5,20)15(16,17)18/h10-11,20H,1,6-8H2,2-5H3
InChIKeyNXFRGLKEEIWRMB-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.99
Rot. Bonds6

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

[2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate (PubChem CID 129118471) has the molecular formula C15H23F3O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate
PubChem CID129118471
Molecular FormulaC15H23F3O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name[2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC1C(C)(C)OCC(C)(O)C(F)(F)F
InChIInChI=1S/C15H23F3O4/c1-9(2)12(19)22-11-7-6-10(11)13(3,4)21-8-14(5,20)15(16,17)18/h10-11,20H,1,6-8H2,2-5H3
InChIKeyNXFRGLKEEIWRMB-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate (CID 129118471) is [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC1C(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]cyclobutyl] 2-methylprop-2-enoate?
The InChIKey is NXFRGLKEEIWRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O4/c1-9(2)12(19)22-11-7-6-10(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 [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate?
[2-[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 [2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).