ethyl 2-acetyl-4-oxo-2-phenylpentanoate

C15H18O4 — CID 68562528

IUPACethyl 2-acetyl-4-oxo-2-phenylpentanoate
SMILESCCOC(=O)C(CC(C)=O)(C(C)=O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-4-19-14(18)15(12(3)17,10-11(2)16)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3
InChIKeyDSCNJAFUZBSJHY-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.06
Rot. Bonds6

About ethyl 2-acetyl-4-oxo-2-phenylpentanoate

ethyl 2-acetyl-4-oxo-2-phenylpentanoate (PubChem CID 68562528) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 2-acetyl-4-oxo-2-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-oxo-2-phenylpentanoate
PubChem CID68562528
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl 2-acetyl-4-oxo-2-phenylpentanoate
SMILESCCOC(=O)C(CC(C)=O)(C(C)=O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-4-19-14(18)15(12(3)17,10-11(2)16)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3
InChIKeyDSCNJAFUZBSJHY-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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

diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
sodium 2-ethoxycarbonyl-2-phenylbutanoate
CID 19003499
diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate
CID 134872592
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
diethyl 2-(6-bromohexyl)-2-phenylpropanedioate
CID 154096027
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-4-oxo-2-phenylpentanoate?
The IUPAC name of ethyl 2-acetyl-4-oxo-2-phenylpentanoate (CID 68562528) is ethyl 2-acetyl-4-oxo-2-phenylpentanoate.
What is the SMILES notation for ethyl 2-acetyl-4-oxo-2-phenylpentanoate?
The canonical SMILES for ethyl 2-acetyl-4-oxo-2-phenylpentanoate is CCOC(=O)C(CC(C)=O)(C(C)=O)c1ccccc1.
What is the InChIKey of ethyl 2-acetyl-4-oxo-2-phenylpentanoate?
The InChIKey is DSCNJAFUZBSJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-19-14(18)15(12(3)17,10-11(2)16)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 2-acetyl-4-oxo-2-phenylpentanoate?
ethyl 2-acetyl-4-oxo-2-phenylpentanoate has a molecular weight of 262.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-oxo-2-phenylpentanoate is sourced from PubChem (CID 68562528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).