ethyl 4-methoxy-2-oxo-4-phenylbutanoate

C13H16O4 — CID 11031865

IUPACethyl 4-methoxy-2-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(=O)CC(OC)c1ccccc1
InChIInChI=1S/C13H16O4/c1-3-17-13(15)11(14)9-12(16-2)10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3
InChIKeyPFUAJJSNPDRUIF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.90
Rot. Bonds6

About ethyl 4-methoxy-2-oxo-4-phenylbutanoate

ethyl 4-methoxy-2-oxo-4-phenylbutanoate (PubChem CID 11031865) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 4-methoxy-2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-methoxy-2-oxo-4-phenylbutanoate
PubChem CID11031865
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 4-methoxy-2-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(=O)CC(OC)c1ccccc1
InChIInChI=1S/C13H16O4/c1-3-17-13(15)11(14)9-12(16-2)10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3
InChIKeyPFUAJJSNPDRUIF-UHFFFAOYSA-N
XLogP1.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-2-oxo-4-phenylbutanoate?
The IUPAC name of ethyl 4-methoxy-2-oxo-4-phenylbutanoate (CID 11031865) is ethyl 4-methoxy-2-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 4-methoxy-2-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl 4-methoxy-2-oxo-4-phenylbutanoate is CCOC(=O)C(=O)CC(OC)c1ccccc1.
What is the InChIKey of ethyl 4-methoxy-2-oxo-4-phenylbutanoate?
The InChIKey is PFUAJJSNPDRUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-17-13(15)11(14)9-12(16-2)10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3.
What are the key properties of ethyl 4-methoxy-2-oxo-4-phenylbutanoate?
ethyl 4-methoxy-2-oxo-4-phenylbutanoate has a molecular weight of 236.27 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 11031865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).