ethyl 3-methyl-2-oxo-4-phenylbutanoate

C13H16O3 — CID 18370268

IUPACethyl 3-methyl-2-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(=O)C(C)Cc1ccccc1
InChIInChI=1S/C13H16O3/c1-3-16-13(15)12(14)10(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyKLNLDMHYQGJLBT-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.00
Rot. Bonds5

About ethyl 3-methyl-2-oxo-4-phenylbutanoate

ethyl 3-methyl-2-oxo-4-phenylbutanoate (PubChem CID 18370268) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 3-methyl-2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-oxo-4-phenylbutanoate
PubChem CID18370268
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 3-methyl-2-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(=O)C(C)Cc1ccccc1
InChIInChI=1S/C13H16O3/c1-3-16-13(15)12(14)10(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyKLNLDMHYQGJLBT-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 14393171
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
methyl 2-methyl-3-phenylpropanoate
CID 11105919
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
ethyl 2-oxo-4-phenyl-3-[(2-phenylbenzoyl)amino]butanoate
CID 18690973
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-oxo-4-phenylbutanoate?
The IUPAC name of ethyl 3-methyl-2-oxo-4-phenylbutanoate (CID 18370268) is ethyl 3-methyl-2-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 3-methyl-2-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl 3-methyl-2-oxo-4-phenylbutanoate is CCOC(=O)C(=O)C(C)Cc1ccccc1.
What is the InChIKey of ethyl 3-methyl-2-oxo-4-phenylbutanoate?
The InChIKey is KLNLDMHYQGJLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-16-13(15)12(14)10(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 3-methyl-2-oxo-4-phenylbutanoate?
ethyl 3-methyl-2-oxo-4-phenylbutanoate has a molecular weight of 220.27 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 18370268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).