methyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate

C15H17FO4 — CID 14460132

IUPACmethyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate
SMILESCOC(=O)C(C(C)=O)C(CC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C15H17FO4/c1-9(17)8-13(11-4-6-12(16)7-5-11)14(10(2)18)15(19)20-3/h4-7,13-14H,8H2,1-3H3
InChIKeyZOFAHGALVYSGQM-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.27
Rot. Bonds6

About methyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate

methyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate (PubChem CID 14460132) has the molecular formula C15H17FO4 and a molecular weight of 280.30 g/mol. Its IUPAC name is methyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate
PubChem CID14460132
Molecular FormulaC15H17FO4
Molecular Weight280.30 g/mol
Exact Mass280.11
IUPAC Namemethyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate
SMILESCOC(=O)C(C(C)=O)C(CC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C15H17FO4/c1-9(17)8-13(11-4-6-12(16)7-5-11)14(10(2)18)15(19)20-3/h4-7,13-14H,8H2,1-3H3
InChIKeyZOFAHGALVYSGQM-UHFFFAOYSA-N
XLogP2.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate?
The IUPAC name of methyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate (CID 14460132) is methyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate.
What is the SMILES notation for methyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate?
The canonical SMILES for methyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate is COC(=O)C(C(C)=O)C(CC(C)=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate?
The InChIKey is ZOFAHGALVYSGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO4/c1-9(17)8-13(11-4-6-12(16)7-5-11)14(10(2)18)15(19)20-3/h4-7,13-14H,8H2,1-3H3.
What are the key properties of methyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate?
methyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate has a molecular weight of 280.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-(4-fluorophenyl)-5-oxohexanoate is sourced from PubChem (CID 14460132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).