benzyl 2-acetyl-3-oxobutanoate

C13H14O4 — CID 15496135

IUPACbenzyl 2-acetyl-3-oxobutanoate
SMILESCC(=O)C(C(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H14O4/c1-9(14)12(10(2)15)13(16)17-8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3
InChIKeyNGMUTLFJWTXZDT-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.52
Rot. Bonds5

About benzyl 2-acetyl-3-oxobutanoate

benzyl 2-acetyl-3-oxobutanoate (PubChem CID 15496135) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is benzyl 2-acetyl-3-oxobutanoate.

Molecular Properties

Compound Namebenzyl 2-acetyl-3-oxobutanoate
PubChem CID15496135
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namebenzyl 2-acetyl-3-oxobutanoate
SMILESCC(=O)C(C(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H14O4/c1-9(14)12(10(2)15)13(16)17-8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3
InChIKeyNGMUTLFJWTXZDT-UHFFFAOYSA-N
XLogP1.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl 2-chloro-3-oxobutanoate
CID 10922235
benzyl acetate
CID 8785
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
benzyl (2S)-2-aminopropanoate
CID 726858
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl acetate;molecular nitrogen
CID 174861862
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl acetate;carbamic acid
CID 159542161
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetyl-3-oxobutanoate?
The IUPAC name of benzyl 2-acetyl-3-oxobutanoate (CID 15496135) is benzyl 2-acetyl-3-oxobutanoate.
What is the SMILES notation for benzyl 2-acetyl-3-oxobutanoate?
The canonical SMILES for benzyl 2-acetyl-3-oxobutanoate is CC(=O)C(C(C)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-acetyl-3-oxobutanoate?
The InChIKey is NGMUTLFJWTXZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-9(14)12(10(2)15)13(16)17-8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3.
What are the key properties of benzyl 2-acetyl-3-oxobutanoate?
benzyl 2-acetyl-3-oxobutanoate has a molecular weight of 234.25 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetyl-3-oxobutanoate is sourced from PubChem (CID 15496135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).