methyl 6-(4-fluorophenyl)-2-oxohexanoate

C13H15FO3 — CID 18175111

IUPACmethyl 6-(4-fluorophenyl)-2-oxohexanoate
SMILESCOC(=O)C(=O)CCCCc1ccc(F)cc1
InChIInChI=1S/C13H15FO3/c1-17-13(16)12(15)5-3-2-4-10-6-8-11(14)9-7-10/h6-9H,2-5H2,1H3
InChIKeyQWUUZFWIVPZWDK-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.28
Rot. Bonds6

About methyl 6-(4-fluorophenyl)-2-oxohexanoate

methyl 6-(4-fluorophenyl)-2-oxohexanoate (PubChem CID 18175111) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is methyl 6-(4-fluorophenyl)-2-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-(4-fluorophenyl)-2-oxohexanoate
PubChem CID18175111
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Namemethyl 6-(4-fluorophenyl)-2-oxohexanoate
SMILESCOC(=O)C(=O)CCCCc1ccc(F)cc1
InChIInChI=1S/C13H15FO3/c1-17-13(16)12(15)5-3-2-4-10-6-8-11(14)9-7-10/h6-9H,2-5H2,1H3
InChIKeyQWUUZFWIVPZWDK-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-fluorophenyl)-2-oxohexanoate?
The IUPAC name of methyl 6-(4-fluorophenyl)-2-oxohexanoate (CID 18175111) is methyl 6-(4-fluorophenyl)-2-oxohexanoate.
What is the SMILES notation for methyl 6-(4-fluorophenyl)-2-oxohexanoate?
The canonical SMILES for methyl 6-(4-fluorophenyl)-2-oxohexanoate is COC(=O)C(=O)CCCCc1ccc(F)cc1.
What is the InChIKey of methyl 6-(4-fluorophenyl)-2-oxohexanoate?
The InChIKey is QWUUZFWIVPZWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-17-13(16)12(15)5-3-2-4-10-6-8-11(14)9-7-10/h6-9H,2-5H2,1H3.
What are the key properties of methyl 6-(4-fluorophenyl)-2-oxohexanoate?
methyl 6-(4-fluorophenyl)-2-oxohexanoate has a molecular weight of 238.26 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-fluorophenyl)-2-oxohexanoate is sourced from PubChem (CID 18175111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).