ethyl 2-oxaspiro[3.3]heptane-6-carboperoxoate

C9H14O4 — CID 150974203

IUPACethyl 2-oxaspiro[3.3]heptane-6-carboperoxoate
SMILESCCOOC(=O)C1CC2(COC2)C1
InChIInChI=1S/C9H14O4/c1-2-12-13-8(10)7-3-9(4-7)5-11-6-9/h7H,2-6H2,1H3
InChIKeyLOTFJCHKVLZFJX-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.91
Rot. Bonds3

About ethyl 2-oxaspiro[3.3]heptane-6-carboperoxoate

ethyl 2-oxaspiro[3.3]heptane-6-carboperoxoate (PubChem CID 150974203) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 2-oxaspiro[3.3]heptane-6-carboperoxoate.

Molecular Properties

Compound Nameethyl 2-oxaspiro[3.3]heptane-6-carboperoxoate
PubChem CID150974203
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 2-oxaspiro[3.3]heptane-6-carboperoxoate
SMILESCCOOC(=O)C1CC2(COC2)C1
InChIInChI=1S/C9H14O4/c1-2-12-13-8(10)7-3-9(4-7)5-11-6-9/h7H,2-6H2,1H3
InChIKeyLOTFJCHKVLZFJX-UHFFFAOYSA-N
XLogP0.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-oxaspiro[3.3]heptane-6-carboperoxoate?
The IUPAC name of ethyl 2-oxaspiro[3.3]heptane-6-carboperoxoate (CID 150974203) is ethyl 2-oxaspiro[3.3]heptane-6-carboperoxoate.
What is the SMILES notation for ethyl 2-oxaspiro[3.3]heptane-6-carboperoxoate?
The canonical SMILES for ethyl 2-oxaspiro[3.3]heptane-6-carboperoxoate is CCOOC(=O)C1CC2(COC2)C1.
What is the InChIKey of ethyl 2-oxaspiro[3.3]heptane-6-carboperoxoate?
The InChIKey is LOTFJCHKVLZFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-12-13-8(10)7-3-9(4-7)5-11-6-9/h7H,2-6H2,1H3.
What are the key properties of ethyl 2-oxaspiro[3.3]heptane-6-carboperoxoate?
ethyl 2-oxaspiro[3.3]heptane-6-carboperoxoate has a molecular weight of 186.21 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxaspiro[3.3]heptane-6-carboperoxoate is sourced from PubChem (CID 150974203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).