methyl 2-benzyl-3-oxobutanoate

C12H14O3 — CID 10679785

IUPACmethyl 2-benzyl-3-oxobutanoate
SMILESCOC(=O)C(Cc1ccccc1)C(C)=O
InChIInChI=1S/C12H14O3/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyWYOAKCUFYGFYGW-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.61
Rot. Bonds4

About methyl 2-benzyl-3-oxobutanoate

methyl 2-benzyl-3-oxobutanoate (PubChem CID 10679785) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 2-benzyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-oxobutanoate
PubChem CID10679785
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 2-benzyl-3-oxobutanoate
SMILESCOC(=O)C(Cc1ccccc1)C(C)=O
InChIInChI=1S/C12H14O3/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyWYOAKCUFYGFYGW-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
amino 2-benzyl-3-oxobutanoate;hydrochloride
CID 174272636
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate
CID 19764144
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl 2-benzyl-3-oxohexanoate
CID 10847297
methyl 2-benzyl-5-chloro-3-oxopentanoate
CID 100965612
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
methyl 4-amino-2-(2-aminoethyl)-3-oxo-5-phenylpentanoate
CID 20550642

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-oxobutanoate?
The IUPAC name of methyl 2-benzyl-3-oxobutanoate (CID 10679785) is methyl 2-benzyl-3-oxobutanoate.
What is the SMILES notation for methyl 2-benzyl-3-oxobutanoate?
The canonical SMILES for methyl 2-benzyl-3-oxobutanoate is COC(=O)C(Cc1ccccc1)C(C)=O.
What is the InChIKey of methyl 2-benzyl-3-oxobutanoate?
The InChIKey is WYOAKCUFYGFYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(13)11(12(14)15-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3.
What are the key properties of methyl 2-benzyl-3-oxobutanoate?
methyl 2-benzyl-3-oxobutanoate has a molecular weight of 206.24 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-oxobutanoate is sourced from PubChem (CID 10679785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).