ethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate

C13H20O3 — CID 167205955

IUPACethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate
SMILESCCOC(=O)CC(=O)C1CC12CCCCC2
InChIInChI=1S/C13H20O3/c1-2-16-12(15)8-11(14)10-9-13(10)6-4-3-5-7-13/h10H,2-9H2,1H3
InChIKeyWLXMYHKHOKZGBP-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.48
Rot. Bonds4

About ethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate

ethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate (PubChem CID 167205955) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate
PubChem CID167205955
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate
SMILESCCOC(=O)CC(=O)C1CC12CCCCC2
InChIInChI=1S/C13H20O3/c1-2-16-12(15)8-11(14)10-9-13(10)6-4-3-5-7-13/h10H,2-9H2,1H3
InChIKeyWLXMYHKHOKZGBP-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-oxo-3-spiro[2.5]octan-2-ylpropanoate?
The IUPAC name of ethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate (CID 167205955) is ethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate.
What is the SMILES notation for ethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate?
The canonical SMILES for ethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate is CCOC(=O)CC(=O)C1CC12CCCCC2.
What is the InChIKey of ethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate?
The InChIKey is WLXMYHKHOKZGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-16-12(15)8-11(14)10-9-13(10)6-4-3-5-7-13/h10H,2-9H2,1H3.
What are the key properties of ethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate?
ethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate has a molecular weight of 224.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate is sourced from PubChem (CID 167205955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).