ethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate

C11H18O5 — CID 59030654

IUPACethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate
SMILESCCOOC(=O)C1CCC2(CC1)OCCO2
InChIInChI=1S/C11H18O5/c1-2-15-16-10(12)9-3-5-11(6-4-9)13-7-8-14-11/h9H,2-8H2,1H3
InChIKeyXKOOXEMCDCLNCQ-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.41
Rot. Bonds3

About ethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate

ethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate (PubChem CID 59030654) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is ethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate.

Molecular Properties

Compound Nameethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate
PubChem CID59030654
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Nameethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate
SMILESCCOOC(=O)C1CCC2(CC1)OCCO2
InChIInChI=1S/C11H18O5/c1-2-15-16-10(12)9-3-5-11(6-4-9)13-7-8-14-11/h9H,2-8H2,1H3
InChIKeyXKOOXEMCDCLNCQ-UHFFFAOYSA-N
XLogP1.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate?
The IUPAC name of ethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate (CID 59030654) is ethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate.
What is the SMILES notation for ethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate?
The canonical SMILES for ethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate is CCOOC(=O)C1CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate?
The InChIKey is XKOOXEMCDCLNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-2-15-16-10(12)9-3-5-11(6-4-9)13-7-8-14-11/h9H,2-8H2,1H3.
What are the key properties of ethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate?
ethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate has a molecular weight of 230.26 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate is sourced from PubChem (CID 59030654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).