ethyl 2-(4-methylbenzoyl)-4-oxopentanoate

C15H18O4 — CID 178031429

IUPACethyl 2-(4-methylbenzoyl)-4-oxopentanoate
SMILESCCOC(=O)C(CC(C)=O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O4/c1-4-19-15(18)13(9-11(3)16)14(17)12-7-5-10(2)6-8-12/h5-8,13H,4,9H2,1-3H3
InChIKeyXFGCQBZATGABLF-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.34
Rot. Bonds6

About ethyl 2-(4-methylbenzoyl)-4-oxopentanoate

ethyl 2-(4-methylbenzoyl)-4-oxopentanoate (PubChem CID 178031429) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 2-(4-methylbenzoyl)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-(4-methylbenzoyl)-4-oxopentanoate
PubChem CID178031429
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl 2-(4-methylbenzoyl)-4-oxopentanoate
SMILESCCOC(=O)C(CC(C)=O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O4/c1-4-19-15(18)13(9-11(3)16)14(17)12-7-5-10(2)6-8-12/h5-8,13H,4,9H2,1-3H3
InChIKeyXFGCQBZATGABLF-UHFFFAOYSA-N
XLogP2.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate
CID 118440277
benzyl (2R)-2-benzoyl-4-oxopentanoate
CID 124636455
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
ethane;methyl 2-benzoyl-4-oxopentanoate
CID 91281655
ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 98056291
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid
CID 175293907
ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate
CID 102581274
diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate
CID 135071381
ethyl 2-(4-methoxybenzoyl)octanoate
CID 71505430
ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate
CID 54256491

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylbenzoyl)-4-oxopentanoate?
The IUPAC name of ethyl 2-(4-methylbenzoyl)-4-oxopentanoate (CID 178031429) is ethyl 2-(4-methylbenzoyl)-4-oxopentanoate.
What is the SMILES notation for ethyl 2-(4-methylbenzoyl)-4-oxopentanoate?
The canonical SMILES for ethyl 2-(4-methylbenzoyl)-4-oxopentanoate is CCOC(=O)C(CC(C)=O)C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylbenzoyl)-4-oxopentanoate?
The InChIKey is XFGCQBZATGABLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-19-15(18)13(9-11(3)16)14(17)12-7-5-10(2)6-8-12/h5-8,13H,4,9H2,1-3H3.
What are the key properties of ethyl 2-(4-methylbenzoyl)-4-oxopentanoate?
ethyl 2-(4-methylbenzoyl)-4-oxopentanoate has a molecular weight of 262.31 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylbenzoyl)-4-oxopentanoate is sourced from PubChem (CID 178031429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).