ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate

C11H16O5 — CID 559688

IUPACethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESCCOC(=O)C1CC2(CCC1=O)OCCO2
InChIInChI=1S/C11H16O5/c1-2-14-10(13)8-7-11(4-3-9(8)12)15-5-6-16-11/h8H,2-7H2,1H3
InChIKeyRJAGCEMBOHFZMI-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.66
Rot. Bonds2

About ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate

ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate (PubChem CID 559688) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
PubChem CID559688
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESCCOC(=O)C1CC2(CCC1=O)OCCO2
InChIInChI=1S/C11H16O5/c1-2-14-10(13)8-7-11(4-3-9(8)12)15-5-6-16-11/h8H,2-7H2,1H3
InChIKeyRJAGCEMBOHFZMI-UHFFFAOYSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.66
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 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The IUPAC name of ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate (CID 559688) is ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate is CCOC(=O)C1CC2(CCC1=O)OCCO2.
What is the InChIKey of ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The InChIKey is RJAGCEMBOHFZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-2-14-10(13)8-7-11(4-3-9(8)12)15-5-6-16-11/h8H,2-7H2,1H3.
What are the key properties of ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate?
ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 559688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).