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

C12H15F3O4 — CID 163269520

IUPACethyl 2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=CCC1CC(C(=O)OCC)=C(C(F)(F)F)OC1O
InChIInChI=1S/C12H15F3O4/c1-3-5-7-6-8(11(17)18-4-2)9(12(13,14)15)19-10(7)16/h3,7,10,16H,1,4-6H2,2H3
InChIKeyZYEHVERPKNTIFJ-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.30
Rot. Bonds4

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

ethyl 2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 163269520) has the molecular formula C12H15F3O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID163269520
Molecular FormulaC12H15F3O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Nameethyl 2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=CCC1CC(C(=O)OCC)=C(C(F)(F)F)OC1O
InChIInChI=1S/C12H15F3O4/c1-3-5-7-6-8(11(17)18-4-2)9(12(13,14)15)19-10(7)16/h3,7,10,16H,1,4-6H2,2H3
InChIKeyZYEHVERPKNTIFJ-UHFFFAOYSA-N
XLogP2.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-4-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269519
ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269522
ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269523
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
3-ethyl-2-hydroxy-7-methyl-4-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 13164183

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate (CID 163269520) is ethyl 2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate is C=CCC1CC(C(=O)OCC)=C(C(F)(F)F)OC1O.
What is the InChIKey of ethyl 2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is ZYEHVERPKNTIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4/c1-3-5-7-6-8(11(17)18-4-2)9(12(13,14)15)19-10(7)16/h3,7,10,16H,1,4-6H2,2H3.
What are the key properties of ethyl 2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
ethyl 2-hydroxy-3-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 280.24 g/mol, XLogP of 2.30, 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-prop-2-enyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 163269520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).