ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate

C13H14O4 — CID 595052

IUPACethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14O4/c1-3-17-13(16)12(15)8-11(14)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyQQMYOPVSVNPECO-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.70
Rot. Bonds5

About ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate

ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate (PubChem CID 595052) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
PubChem CID595052
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14O4/c1-3-17-13(16)12(15)8-11(14)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyQQMYOPVSVNPECO-UHFFFAOYSA-N
XLogP1.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate
CID 91099548
tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 116836430
ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate
CID 11254195
ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate
CID 62915178
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
CID 174582016
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
methyl 4-(4-ethoxyphenyl)-2,4-dioxobutanoate
CID 3803733
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543
propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate
CID 22925329
ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate
CID 25002773
ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate
CID 58079029

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate (CID 595052) is ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate?
The InChIKey is QQMYOPVSVNPECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-17-13(16)12(15)8-11(14)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate?
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate has a molecular weight of 234.25 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate is sourced from PubChem (CID 595052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).