methyl 2-benzyl-4-oxobutanoate

C12H14O3 — CID 10608348

IUPACmethyl 2-benzyl-4-oxobutanoate
SMILESCOC(=O)C(CC=O)Cc1ccccc1
InChIInChI=1S/C12H14O3/c1-15-12(14)11(7-8-13)9-10-5-3-2-4-6-10/h2-6,8,11H,7,9H2,1H3
InChIKeyYDBGEPGTKRHCBJ-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.61
Rot. Bonds5

About methyl 2-benzyl-4-oxobutanoate

methyl 2-benzyl-4-oxobutanoate (PubChem CID 10608348) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 2-benzyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-oxobutanoate
PubChem CID10608348
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 2-benzyl-4-oxobutanoate
SMILESCOC(=O)C(CC=O)Cc1ccccc1
InChIInChI=1S/C12H14O3/c1-15-12(14)11(7-8-13)9-10-5-3-2-4-6-10/h2-6,8,11H,7,9H2,1H3
InChIKeyYDBGEPGTKRHCBJ-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-benzyl-6-methylhept-4-enoate
CID 10467112
methyl 2-benzyl-4-methyl-5-oxohexanoate
CID 163944835
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate
CID 59131552
methyl 2-benzyl-4-(dimethylamino)butanoate
CID 170551265
methyl 2-benzyl-3-oxobutanoate
CID 10679785
methyl 2-formamido-3-phenylpropanoate
CID 595529
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-benzyl-3-(carbamothioylamino)propanoate
CID 166727769
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
dimethyl 4-benzyl-2,2-dimethoxypentanedioate
CID 15097817

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-oxobutanoate?
The IUPAC name of methyl 2-benzyl-4-oxobutanoate (CID 10608348) is methyl 2-benzyl-4-oxobutanoate.
What is the SMILES notation for methyl 2-benzyl-4-oxobutanoate?
The canonical SMILES for methyl 2-benzyl-4-oxobutanoate is COC(=O)C(CC=O)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-4-oxobutanoate?
The InChIKey is YDBGEPGTKRHCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-15-12(14)11(7-8-13)9-10-5-3-2-4-6-10/h2-6,8,11H,7,9H2,1H3.
What are the key properties of methyl 2-benzyl-4-oxobutanoate?
methyl 2-benzyl-4-oxobutanoate has a molecular weight of 206.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-4-oxobutanoate is sourced from PubChem (CID 10608348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).