methyl 2-acetyl-3-phenylbutanoate

C13H16O3 — CID 12561390

IUPACmethyl 2-acetyl-3-phenylbutanoate
SMILESCOC(=O)C(C(C)=O)C(C)c1ccccc1
InChIInChI=1S/C13H16O3/c1-9(11-7-5-4-6-8-11)12(10(2)14)13(15)16-3/h4-9,12H,1-3H3
InChIKeyGGUPIFRGBMTYGO-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.17
Rot. Bonds4

About methyl 2-acetyl-3-phenylbutanoate

methyl 2-acetyl-3-phenylbutanoate (PubChem CID 12561390) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-acetyl-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-phenylbutanoate
PubChem CID12561390
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 2-acetyl-3-phenylbutanoate
SMILESCOC(=O)C(C(C)=O)C(C)c1ccccc1
InChIInChI=1S/C13H16O3/c1-9(11-7-5-4-6-8-11)12(10(2)14)13(15)16-3/h4-9,12H,1-3H3
InChIKeyGGUPIFRGBMTYGO-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.17
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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Related Compounds

dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate
CID 54215799
2-acetyl-3-phenylbutanoic acid
CID 12561389
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl 2-chloro-3-phenylbutanoate
CID 62225465
methyl 3-methyl-4-oxo-2-phenylpentanoate
CID 101419627
dimethyl 2-(1-phenylethyl)butanedioate
CID 53348868
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-phenylbutanoate?
The IUPAC name of methyl 2-acetyl-3-phenylbutanoate (CID 12561390) is methyl 2-acetyl-3-phenylbutanoate.
What is the SMILES notation for methyl 2-acetyl-3-phenylbutanoate?
The canonical SMILES for methyl 2-acetyl-3-phenylbutanoate is COC(=O)C(C(C)=O)C(C)c1ccccc1.
What is the InChIKey of methyl 2-acetyl-3-phenylbutanoate?
The InChIKey is GGUPIFRGBMTYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(11-7-5-4-6-8-11)12(10(2)14)13(15)16-3/h4-9,12H,1-3H3.
What are the key properties of methyl 2-acetyl-3-phenylbutanoate?
methyl 2-acetyl-3-phenylbutanoate has a molecular weight of 220.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-phenylbutanoate is sourced from PubChem (CID 12561390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).