ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate

C15H21FO4 — CID 141394225

IUPACethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(F)OC(C)=C(C(C)=O)C1CC(C)C
InChIInChI=1S/C15H21FO4/c1-6-19-15(18)13-11(7-8(2)3)12(9(4)17)10(5)20-14(13)16/h8,11H,6-7H2,1-5H3
InChIKeyIVJVLGNGNNCEFY-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.29
Rot. Bonds5

About ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate

ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate (PubChem CID 141394225) has the molecular formula C15H21FO4 and a molecular weight of 284.33 g/mol. Its IUPAC name is ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate
PubChem CID141394225
Molecular FormulaC15H21FO4
Molecular Weight284.33 g/mol
Exact Mass284.14
IUPAC Nameethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(F)OC(C)=C(C(C)=O)C1CC(C)C
InChIInChI=1S/C15H21FO4/c1-6-19-15(18)13-11(7-8(2)3)12(9(4)17)10(5)20-14(13)16/h8,11H,6-7H2,1-5H3
InChIKeyIVJVLGNGNNCEFY-UHFFFAOYSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135041479
Ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate
CID 135041487
ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate
CID 122392930
Ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate
CID 139597221
ethyl (6R)-2-hydroxy-6-(2-oxohexyl)cyclohexene-1-carboxylate
CID 54688195
ethyl (6R)-2-hydroxy-6-(4-methyl-2-oxopentyl)cyclohexene-1-carboxylate
CID 54688196
Sodium 2-ethoxycarbonyl-5-oxo-3-pentylcyclohexen-1-olate
CID 140821813
Ethyl 2-methyl-4-oxo-6-propylcyclohexene-1-carboxylate
CID 9815947
ethyl (6R)-2-hydroxy-6-(3-methyl-2-oxobutyl)cyclohexene-1-carboxylate
CID 54688194
methyl 6-methyl-4-(2-oxooctyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 132991504
methyl 4-(3,3-dimethyl-2-oxobutyl)-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 132991506

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate (CID 141394225) is ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(F)OC(C)=C(C(C)=O)C1CC(C)C.
What is the InChIKey of ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate?
The InChIKey is IVJVLGNGNNCEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO4/c1-6-19-15(18)13-11(7-8(2)3)12(9(4)17)10(5)20-14(13)16/h8,11H,6-7H2,1-5H3.
What are the key properties of ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate?
ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate has a molecular weight of 284.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 141394225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).