methyl 3-oxo-4-phenylbutanoate

C11H12O3 — CID 2760261

IUPACmethyl 3-oxo-4-phenylbutanoate
SMILESCOC(=O)CC(=O)Cc1ccccc1
InChIInChI=1S/C11H12O3/c1-14-11(13)8-10(12)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyDTMSEOVTDVSPDO-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.36
Rot. Bonds4

About methyl 3-oxo-4-phenylbutanoate

methyl 3-oxo-4-phenylbutanoate (PubChem CID 2760261) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is methyl 3-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 3-oxo-4-phenylbutanoate
PubChem CID2760261
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Namemethyl 3-oxo-4-phenylbutanoate
SMILESCOC(=O)CC(=O)Cc1ccccc1
InChIInChI=1S/C11H12O3/c1-14-11(13)8-10(12)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyDTMSEOVTDVSPDO-UHFFFAOYSA-N
XLogP1.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-oxo-4-phenylbutanoate?
The IUPAC name of methyl 3-oxo-4-phenylbutanoate (CID 2760261) is methyl 3-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 3-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 3-oxo-4-phenylbutanoate is COC(=O)CC(=O)Cc1ccccc1.
What is the InChIKey of methyl 3-oxo-4-phenylbutanoate?
The InChIKey is DTMSEOVTDVSPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-14-11(13)8-10(12)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of methyl 3-oxo-4-phenylbutanoate?
methyl 3-oxo-4-phenylbutanoate has a molecular weight of 192.21 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-phenylbutanoate is sourced from PubChem (CID 2760261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).