methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate

C12H14O4 — CID 102026591

IUPACmethyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-8(13)10(12(15)16-2)11(14)9-6-4-3-5-7-9/h3-7,10-11,14H,1-2H3
InChIKeyAIASDLQODRHFJV-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.10
Rot. Bonds4

About methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate

methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate (PubChem CID 102026591) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
PubChem CID102026591
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-8(13)10(12(15)16-2)11(14)9-6-4-3-5-7-9/h3-7,10-11,14H,1-2H3
InChIKeyAIASDLQODRHFJV-UHFFFAOYSA-N
XLogP1.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-acetyl-3-phenylbutanoate
CID 12561390
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
CID 10108177
methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate
CID 175120502
methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
CID 51410984
[(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium
CID 23421394
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
methyl 3-methyl-4-oxo-2-phenylpentanoate
CID 101419627
methyl 2-hydroxy-3-(hydroxyamino)-3-phenylpropanoate
CID 151638252
dimethyl 2-phenylpropanedioate;ethane
CID 91499304

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate (CID 102026591) is methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate is COC(=O)C(C(C)=O)C(O)c1ccccc1.
What is the InChIKey of methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate?
The InChIKey is AIASDLQODRHFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(13)10(12(15)16-2)11(14)9-6-4-3-5-7-9/h3-7,10-11,14H,1-2H3.
What are the key properties of methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate?
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate has a molecular weight of 222.24 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 102026591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).