ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate

C15H21FO4 — CID 122392930

IUPACethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate
SMILESCCCCC1C(C(C)=O)=C(C)OC(F)=C1C(=O)OCC
InChIInChI=1S/C15H21FO4/c1-5-7-8-11-12(9(3)17)10(4)20-14(16)13(11)15(18)19-6-2/h11H,5-8H2,1-4H3
InChIKeyFRTJELWWXZMGBF-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.43
Rot. Bonds6

About ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate

ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate (PubChem CID 122392930) has the molecular formula C15H21FO4 and a molecular weight of 284.33 g/mol. Its IUPAC name is ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate
PubChem CID122392930
Molecular FormulaC15H21FO4
Molecular Weight284.33 g/mol
Exact Mass284.14
IUPAC Nameethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate
SMILESCCCCC1C(C(C)=O)=C(C)OC(F)=C1C(=O)OCC
InChIInChI=1S/C15H21FO4/c1-5-7-8-11-12(9(3)17)10(4)20-14(16)13(11)15(18)19-6-2/h11H,5-8H2,1-4H3
InChIKeyFRTJELWWXZMGBF-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 13445702
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diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate
CID 10016073
ethyl 5-acetyl-2-fluoro-6-methyl-4-(2-methylpropyl)-4H-pyran-3-carboxylate
CID 141394225
1-Cyclopentene-1-carboxylic acid, 2-methyl-3-oxo-4-pentyl-, ethyl ester
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ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate
CID 102596020
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate
CID 102596022
Ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate
CID 121016454
Ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135024546
Ethyl 3-(4-methyl-6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
CID 135041475
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate (CID 122392930) is ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate is CCCCC1C(C(C)=O)=C(C)OC(F)=C1C(=O)OCC.
What is the InChIKey of ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate?
The InChIKey is FRTJELWWXZMGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO4/c1-5-7-8-11-12(9(3)17)10(4)20-14(16)13(11)15(18)19-6-2/h11H,5-8H2,1-4H3.
What are the key properties of ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate?
ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate has a molecular weight of 284.33 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 122392930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).