methyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate

C11H9F5O4 — CID 19967863

IUPACmethyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate
SMILESCOC(=O)C(C)(O)COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O4/c1-11(18,10(17)19-2)3-20-9-7(15)5(13)4(12)6(14)8(9)16/h18H,3H2,1-2H3
InChIKeyIZXYSDFNUYGFSU-UHFFFAOYSA-N
MW300.18 g/mol
LogP1.68
Rot. Bonds4

About methyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate

methyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate (PubChem CID 19967863) has the molecular formula C11H9F5O4 and a molecular weight of 300.18 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate
PubChem CID19967863
Molecular FormulaC11H9F5O4
Molecular Weight300.18 g/mol
Exact Mass300.04
IUPAC Namemethyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate
SMILESCOC(=O)C(C)(O)COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O4/c1-11(18,10(17)19-2)3-20-9-7(15)5(13)4(12)6(14)8(9)16/h18H,3H2,1-2H3
InChIKeyIZXYSDFNUYGFSU-UHFFFAOYSA-N
XLogP1.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate?
The IUPAC name of methyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate (CID 19967863) is methyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate?
The canonical SMILES for methyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate is COC(=O)C(C)(O)COc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate?
The InChIKey is IZXYSDFNUYGFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O4/c1-11(18,10(17)19-2)3-20-9-7(15)5(13)4(12)6(14)8(9)16/h18H,3H2,1-2H3.
What are the key properties of methyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate?
methyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate has a molecular weight of 300.18 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanoate is sourced from PubChem (CID 19967863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).