ethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate

C10H13F3O4 — CID 163269524

IUPACethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OC(O)C(C)C1
InChIInChI=1S/C10H13F3O4/c1-3-16-9(15)6-4-5(2)8(14)17-7(6)10(11,12)13/h5,8,14H,3-4H2,1-2H3
InChIKeyAATNBIYWXCDBQT-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.74
Rot. Bonds2

About ethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate

ethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 163269524) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID163269524
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Nameethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OC(O)C(C)C1
InChIInChI=1S/C10H13F3O4/c1-3-16-9(15)6-4-5(2)8(14)17-7(6)10(11,12)13/h5,8,14H,3-4H2,1-2H3
InChIKeyAATNBIYWXCDBQT-UHFFFAOYSA-N
XLogP1.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate (CID 163269524) is ethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate is CCOC(=O)C1=C(C(F)(F)F)OC(O)C(C)C1.
What is the InChIKey of ethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is AATNBIYWXCDBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O4/c1-3-16-9(15)6-4-5(2)8(14)17-7(6)10(11,12)13/h5,8,14H,3-4H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
ethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 254.20 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 163269524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).