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

C12H17F3O4 — CID 163269523

IUPACethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCC1CC(C(=O)OCC)=C(C(F)(F)F)OC1O
InChIInChI=1S/C12H17F3O4/c1-3-5-7-6-8(11(17)18-4-2)9(12(13,14)15)19-10(7)16/h7,10,16H,3-6H2,1-2H3
InChIKeyXZAHOESQRBAPMA-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.52
Rot. Bonds4

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

ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 163269523) has the molecular formula C12H17F3O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID163269523
Molecular FormulaC12H17F3O4
Molecular Weight282.26 g/mol
Exact Mass282.11
IUPAC Nameethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCC1CC(C(=O)OCC)=C(C(F)(F)F)OC1O
InChIInChI=1S/C12H17F3O4/c1-3-5-7-6-8(11(17)18-4-2)9(12(13,14)15)19-10(7)16/h7,10,16H,3-6H2,1-2H3
InChIKeyXZAHOESQRBAPMA-UHFFFAOYSA-N
XLogP2.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-hydroxy-4-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269519
ethyl 2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269520
ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269522
ethyl 2-hydroxy-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269524
ethyl 2-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269525
2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylic acid
CID 163269526
methyl (2R,4R)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506617
methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506618
ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate
CID 135078593
5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate
CID 135078594
dimethyl 3-ethyl-2-hydroxy-3,4-dihydro-2H-pyran-5,6-dicarboxylate
CID 67931526
methyl (2R,4R)-2-ethoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506615

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate (CID 163269523) is ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate is CCCC1CC(C(=O)OCC)=C(C(F)(F)F)OC1O.
What is the InChIKey of ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is XZAHOESQRBAPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O4/c1-3-5-7-6-8(11(17)18-4-2)9(12(13,14)15)19-10(7)16/h7,10,16H,3-6H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 282.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 163269523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).