ethyl 8-oxo-1,4-dioxaspiro[4.6]undecane-9-carboxylate

C12H18O5 — CID 131085010

IUPACethyl 8-oxo-1,4-dioxaspiro[4.6]undecane-9-carboxylate
SMILESCCOC(=O)C1CCC2(CCC1=O)OCCO2
InChIInChI=1S/C12H18O5/c1-2-15-11(14)9-3-5-12(6-4-10(9)13)16-7-8-17-12/h9H,2-8H2,1H3
InChIKeyFETXJPCFALXQCZ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.05
Rot. Bonds2

About ethyl 8-oxo-1,4-dioxaspiro[4.6]undecane-9-carboxylate

ethyl 8-oxo-1,4-dioxaspiro[4.6]undecane-9-carboxylate (PubChem CID 131085010) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 8-oxo-1,4-dioxaspiro[4.6]undecane-9-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxo-1,4-dioxaspiro[4.6]undecane-9-carboxylate
PubChem CID131085010
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl 8-oxo-1,4-dioxaspiro[4.6]undecane-9-carboxylate
SMILESCCOC(=O)C1CCC2(CCC1=O)OCCO2
InChIInChI=1S/C12H18O5/c1-2-15-11(14)9-3-5-12(6-4-10(9)13)16-7-8-17-12/h9H,2-8H2,1H3
InChIKeyFETXJPCFALXQCZ-UHFFFAOYSA-N
XLogP1.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.05
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[4.6]undecane-9-carboxylate?
The IUPAC name of ethyl 8-oxo-1,4-dioxaspiro[4.6]undecane-9-carboxylate (CID 131085010) is ethyl 8-oxo-1,4-dioxaspiro[4.6]undecane-9-carboxylate.
What is the SMILES notation for ethyl 8-oxo-1,4-dioxaspiro[4.6]undecane-9-carboxylate?
The canonical SMILES for ethyl 8-oxo-1,4-dioxaspiro[4.6]undecane-9-carboxylate is CCOC(=O)C1CCC2(CCC1=O)OCCO2.
What is the InChIKey of ethyl 8-oxo-1,4-dioxaspiro[4.6]undecane-9-carboxylate?
The InChIKey is FETXJPCFALXQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-2-15-11(14)9-3-5-12(6-4-10(9)13)16-7-8-17-12/h9H,2-8H2,1H3.
What are the key properties of ethyl 8-oxo-1,4-dioxaspiro[4.6]undecane-9-carboxylate?
ethyl 8-oxo-1,4-dioxaspiro[4.6]undecane-9-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.05, 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[4.6]undecane-9-carboxylate is sourced from PubChem (CID 131085010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).