ethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate

C10H11F3O4 — CID 170661169

IUPACethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(O)(C(F)(F)F)C=C1
InChIInChI=1S/C10H11F3O4/c1-3-16-8(14)7-4-5-9(15,10(11,12)13)17-6(7)2/h4-5,15H,3H2,1-2H3
InChIKeyANOCKRAOJBZYCA-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.66
Rot. Bonds2

About ethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate

ethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate (PubChem CID 170661169) has the molecular formula C10H11F3O4 and a molecular weight of 252.19 g/mol. Its IUPAC name is ethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate
PubChem CID170661169
Molecular FormulaC10H11F3O4
Molecular Weight252.19 g/mol
Exact Mass252.06
IUPAC Nameethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(O)(C(F)(F)F)C=C1
InChIInChI=1S/C10H11F3O4/c1-3-16-8(14)7-4-5-9(15,10(11,12)13)17-6(7)2/h4-5,15H,3H2,1-2H3
InChIKeyANOCKRAOJBZYCA-UHFFFAOYSA-N
XLogP1.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate?
The IUPAC name of ethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate (CID 170661169) is ethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(O)(C(F)(F)F)C=C1.
What is the InChIKey of ethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate?
The InChIKey is ANOCKRAOJBZYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O4/c1-3-16-8(14)7-4-5-9(15,10(11,12)13)17-6(7)2/h4-5,15H,3H2,1-2H3.
What are the key properties of ethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate?
ethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate has a molecular weight of 252.19 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-2-methyl-6-(trifluoromethyl)pyran-3-carboxylate is sourced from PubChem (CID 170661169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).