ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate

C14H16O4 — CID 102581274

IUPACethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)C(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16O4/c1-4-18-14(17)13(16)10(3)12(15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3
InChIKeyZFRUWQVUMQEWMK-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.95
Rot. Bonds5

About ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate

ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate (PubChem CID 102581274) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate
PubChem CID102581274
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)C(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16O4/c1-4-18-14(17)13(16)10(3)12(15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3
InChIKeyZFRUWQVUMQEWMK-UHFFFAOYSA-N
XLogP1.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.95
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-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate
CID 54803380
CID 69196430
CID 69196430
ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
CID 98044853
ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate
CID 54803727
ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate
CID 54803726
ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate
CID 87433739
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
CID 174582016
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate?
The IUPAC name of ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate (CID 102581274) is ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate?
The canonical SMILES for ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate is CCOC(=O)C(=O)C(C)C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate?
The InChIKey is ZFRUWQVUMQEWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-4-18-14(17)13(16)10(3)12(15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate?
ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate has a molecular weight of 248.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate is sourced from PubChem (CID 102581274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).