ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate

C12H18O5 — CID 13025253

IUPACethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
SMILESCCOC(=O)C(CC(C)=O)(CC(C)=O)C(C)=O
InChIInChI=1S/C12H18O5/c1-5-17-11(16)12(10(4)15,6-8(2)13)7-9(3)14/h5-7H2,1-4H3
InChIKeyJXRLGTXINHBAHV-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.08
Rot. Bonds7

About ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate

ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate (PubChem CID 13025253) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
PubChem CID13025253
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
SMILESCCOC(=O)C(CC(C)=O)(CC(C)=O)C(C)=O
InChIInChI=1S/C12H18O5/c1-5-17-11(16)12(10(4)15,6-8(2)13)7-9(3)14/h5-7H2,1-4H3
InChIKeyJXRLGTXINHBAHV-UHFFFAOYSA-N
XLogP1.08
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.08
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate?
The IUPAC name of ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate (CID 13025253) is ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate.
What is the SMILES notation for ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate?
The canonical SMILES for ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate is CCOC(=O)C(CC(C)=O)(CC(C)=O)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate?
The InChIKey is JXRLGTXINHBAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-17-11(16)12(10(4)15,6-8(2)13)7-9(3)14/h5-7H2,1-4H3.
What are the key properties of ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate?
ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate has a molecular weight of 242.27 g/mol, XLogP of 1.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate is sourced from PubChem (CID 13025253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).