2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate

C13H15F3O4 — CID 102443369

IUPAC2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate
SMILESCOc1cc(O)c(C(=O)OCC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O4/c1-7(2)6-20-12(18)11-9(13(14,15)16)4-8(19-3)5-10(11)17/h4-5,7,17H,6H2,1-3H3
InChIKeyMOHIDDAKQNYJPA-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.23
Rot. Bonds4

About 2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate

2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate (PubChem CID 102443369) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate
PubChem CID102443369
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate
SMILESCOc1cc(O)c(C(=O)OCC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O4/c1-7(2)6-20-12(18)11-9(13(14,15)16)4-8(19-3)5-10(11)17/h4-5,7,17H,6H2,1-3H3
InChIKeyMOHIDDAKQNYJPA-UHFFFAOYSA-N
XLogP3.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate?
The IUPAC name of 2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate (CID 102443369) is 2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate?
The canonical SMILES for 2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate is COc1cc(O)c(C(=O)OCC(C)C)c(C(F)(F)F)c1.
What is the InChIKey of 2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate?
The InChIKey is MOHIDDAKQNYJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-7(2)6-20-12(18)11-9(13(14,15)16)4-8(19-3)5-10(11)17/h4-5,7,17H,6H2,1-3H3.
What are the key properties of 2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate?
2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate has a molecular weight of 292.25 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 102443369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).