2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione

C9H12O4 — CID 106823083

IUPAC2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione
SMILESCCOC1CC2(CC(=O)OC2=O)C1
InChIInChI=1S/C9H12O4/c1-2-12-6-3-9(4-6)5-7(10)13-8(9)11/h6H,2-5H2,1H3
InChIKeyQPWSGEQBPGEIAQ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.65
Rot. Bonds2

About 2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione

2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione (PubChem CID 106823083) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione.

Molecular Properties

Compound Name2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione
PubChem CID106823083
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione
SMILESCCOC1CC2(CC(=O)OC2=O)C1
InChIInChI=1S/C9H12O4/c1-2-12-6-3-9(4-6)5-7(10)13-8(9)11/h6H,2-5H2,1H3
InChIKeyQPWSGEQBPGEIAQ-UHFFFAOYSA-N
XLogP0.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione?
The IUPAC name of 2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione (CID 106823083) is 2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione.
What is the SMILES notation for 2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione?
The canonical SMILES for 2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione is CCOC1CC2(CC(=O)OC2=O)C1.
What is the InChIKey of 2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione?
The InChIKey is QPWSGEQBPGEIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-12-6-3-9(4-6)5-7(10)13-8(9)11/h6H,2-5H2,1H3.
What are the key properties of 2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione?
2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione has a molecular weight of 184.19 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-oxaspiro[3.4]octane-5,7-dione is sourced from PubChem (CID 106823083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).