ethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate

C16H24F4O3 — CID 145374970

IUPACethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate
SMILESCC.CC(C)(CO)C(=O)Oc1c(F)c(F)cc(F)c1F.CCC
InChIInChI=1S/C11H10F4O3.C3H8.C2H6/c1-11(2,4-16)10(17)18-9-7(14)5(12)3-6(13)8(9)15;1-3-2;1-2/h3,16H,4H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyMXOSJGAAEZCNIZ-UHFFFAOYSA-N
MW340.36 g/mol
LogP4.61
Rot. Bonds3

About ethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate

ethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 145374970) has the molecular formula C16H24F4O3 and a molecular weight of 340.36 g/mol. Its IUPAC name is ethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate
PubChem CID145374970
Molecular FormulaC16H24F4O3
Molecular Weight340.36 g/mol
Exact Mass340.17
IUPAC Nameethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate
SMILESCC.CC(C)(CO)C(=O)Oc1c(F)c(F)cc(F)c1F.CCC
InChIInChI=1S/C11H10F4O3.C3H8.C2H6/c1-11(2,4-16)10(17)18-9-7(14)5(12)3-6(13)8(9)15;1-3-2;1-2/h3,16H,4H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyMXOSJGAAEZCNIZ-UHFFFAOYSA-N
XLogP4.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate 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 ethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of ethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate (CID 145374970) is ethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for ethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for ethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate is CC.CC(C)(CO)C(=O)Oc1c(F)c(F)cc(F)c1F.CCC.
What is the InChIKey of ethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is MXOSJGAAEZCNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O3.C3H8.C2H6/c1-11(2,4-16)10(17)18-9-7(14)5(12)3-6(13)8(9)15;1-3-2;1-2/h3,16H,4H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate?
ethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 340.36 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 145374970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).