dimethyl 2-(2-acetylphenyl)propanedioate

C13H14O5 — CID 102293568

IUPACdimethyl 2-(2-acetylphenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccccc1C(C)=O
InChIInChI=1S/C13H14O5/c1-8(14)9-6-4-5-7-10(9)11(12(15)17-2)13(16)18-3/h4-7,11H,1-3H3
InChIKeyNDLPAXWTEYVNKD-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.32
Rot. Bonds4

About dimethyl 2-(2-acetylphenyl)propanedioate

dimethyl 2-(2-acetylphenyl)propanedioate (PubChem CID 102293568) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is dimethyl 2-(2-acetylphenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-acetylphenyl)propanedioate
PubChem CID102293568
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namedimethyl 2-(2-acetylphenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccccc1C(C)=O
InChIInChI=1S/C13H14O5/c1-8(14)9-6-4-5-7-10(9)11(12(15)17-2)13(16)18-3/h4-7,11H,1-3H3
InChIKeyNDLPAXWTEYVNKD-UHFFFAOYSA-N
XLogP1.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
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

dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
1-[2-(1-methoxyethyl)phenyl]ethanone
CID 86011616
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
1-[2-[1-(2-methoxyphenyl)ethyl]phenyl]ethanone
CID 135058931
dimethyl 2-(2-ethynylphenyl)propanedioate
CID 101493084
1-[2-(1-methoxyethenyl)phenyl]ethanone
CID 121440840
3-(2-acetylphenyl)butan-2-one
CID 171562891
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242
dimethyl 2-[2-(sulfonylamino)phenyl]propanedioate
CID 163216157
(2-acetylphenyl) methyl carbonate
CID 14493761
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-acetylphenyl)propanedioate?
The IUPAC name of dimethyl 2-(2-acetylphenyl)propanedioate (CID 102293568) is dimethyl 2-(2-acetylphenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-acetylphenyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-acetylphenyl)propanedioate is COC(=O)C(C(=O)OC)c1ccccc1C(C)=O.
What is the InChIKey of dimethyl 2-(2-acetylphenyl)propanedioate?
The InChIKey is NDLPAXWTEYVNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-8(14)9-6-4-5-7-10(9)11(12(15)17-2)13(16)18-3/h4-7,11H,1-3H3.
What are the key properties of dimethyl 2-(2-acetylphenyl)propanedioate?
dimethyl 2-(2-acetylphenyl)propanedioate has a molecular weight of 250.25 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-acetylphenyl)propanedioate is sourced from PubChem (CID 102293568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).