methyl 2-(4-fluorophenyl)-5-oxopentanoate

C12H13FO3 — CID 87327496

IUPACmethyl 2-(4-fluorophenyl)-5-oxopentanoate
SMILESCOC(=O)C(CCC=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO3/c1-16-12(15)11(3-2-8-14)9-4-6-10(13)7-5-9/h4-8,11H,2-3H2,1H3
InChIKeyDHQPFOHOMXTHRP-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.06
Rot. Bonds5

About methyl 2-(4-fluorophenyl)-5-oxopentanoate

methyl 2-(4-fluorophenyl)-5-oxopentanoate (PubChem CID 87327496) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-5-oxopentanoate
PubChem CID87327496
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Namemethyl 2-(4-fluorophenyl)-5-oxopentanoate
SMILESCOC(=O)C(CCC=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO3/c1-16-12(15)11(3-2-8-14)9-4-6-10(13)7-5-9/h4-8,11H,2-3H2,1H3
InChIKeyDHQPFOHOMXTHRP-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-5-oxopentanoate?
The IUPAC name of methyl 2-(4-fluorophenyl)-5-oxopentanoate (CID 87327496) is methyl 2-(4-fluorophenyl)-5-oxopentanoate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-5-oxopentanoate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-5-oxopentanoate is COC(=O)C(CCC=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-5-oxopentanoate?
The InChIKey is DHQPFOHOMXTHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-16-12(15)11(3-2-8-14)9-4-6-10(13)7-5-9/h4-8,11H,2-3H2,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)-5-oxopentanoate?
methyl 2-(4-fluorophenyl)-5-oxopentanoate has a molecular weight of 224.23 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-5-oxopentanoate is sourced from PubChem (CID 87327496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).