dimethyl 2-acetyl-3-phenylbutanedioate

C14H16O5 — CID 67244265

IUPACdimethyl 2-acetyl-3-phenylbutanedioate
SMILESCOC(=O)C(C(C)=O)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H16O5/c1-9(15)11(13(16)18-2)12(14(17)19-3)10-7-5-4-6-8-10/h4-8,11-12H,1-3H3
InChIKeyKFGSGOBLMCDWNY-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.32
Rot. Bonds5

About dimethyl 2-acetyl-3-phenylbutanedioate

dimethyl 2-acetyl-3-phenylbutanedioate (PubChem CID 67244265) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is dimethyl 2-acetyl-3-phenylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-acetyl-3-phenylbutanedioate
PubChem CID67244265
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namedimethyl 2-acetyl-3-phenylbutanedioate
SMILESCOC(=O)C(C(C)=O)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H16O5/c1-9(15)11(13(16)18-2)12(14(17)19-3)10-7-5-4-6-8-10/h4-8,11-12H,1-3H3
InChIKeyKFGSGOBLMCDWNY-UHFFFAOYSA-N
XLogP1.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
methyl 3-methyl-4-oxo-2-phenylpentanoate
CID 101419627
methyl 3-iodo-2,3-diphenylpropanoate
CID 10451510
methyl (2R,3S)-3-fluoro-2,3-diphenylpropanoate
CID 72723306
methyl 3-acetyloxy-2,3-diphenylpropanoate
CID 23262242
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
CID 89384806
methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
CID 51410984
methyl 3-methyl-2-(4-phenylphenyl)butanoate
CID 65454371
methyl (2R,3R,4R)-4-fluoro-5-oxo-2,3-diphenylpentanoate
CID 164670038
dimethyl 2-phenylpropanedioate;ethane
CID 91499304

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-acetyl-3-phenylbutanedioate?
The IUPAC name of dimethyl 2-acetyl-3-phenylbutanedioate (CID 67244265) is dimethyl 2-acetyl-3-phenylbutanedioate.
What is the SMILES notation for dimethyl 2-acetyl-3-phenylbutanedioate?
The canonical SMILES for dimethyl 2-acetyl-3-phenylbutanedioate is COC(=O)C(C(C)=O)C(C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl 2-acetyl-3-phenylbutanedioate?
The InChIKey is KFGSGOBLMCDWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-9(15)11(13(16)18-2)12(14(17)19-3)10-7-5-4-6-8-10/h4-8,11-12H,1-3H3.
What are the key properties of dimethyl 2-acetyl-3-phenylbutanedioate?
dimethyl 2-acetyl-3-phenylbutanedioate has a molecular weight of 264.28 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetyl-3-phenylbutanedioate is sourced from PubChem (CID 67244265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).