ethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate

C9H12O4 — CID 146082045

IUPACethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate
SMILESCCOC(=O)C1C(=O)COC12CC2
InChIInChI=1S/C9H12O4/c1-2-12-8(11)7-6(10)5-13-9(7)3-4-9/h7H,2-5H2,1H3
InChIKeyXUHSQZSJLRUSSD-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.30
Rot. Bonds2

About ethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate

ethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate (PubChem CID 146082045) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate
PubChem CID146082045
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate
SMILESCCOC(=O)C1C(=O)COC12CC2
InChIInChI=1S/C9H12O4/c1-2-12-8(11)7-6(10)5-13-9(7)3-4-9/h7H,2-5H2,1H3
InChIKeyXUHSQZSJLRUSSD-UHFFFAOYSA-N
XLogP0.30
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 ≤ 50.30
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 ethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate?
The IUPAC name of ethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate (CID 146082045) is ethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate.
What is the SMILES notation for ethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate?
The canonical SMILES for ethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate is CCOC(=O)C1C(=O)COC12CC2.
What is the InChIKey of ethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate?
The InChIKey is XUHSQZSJLRUSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-12-8(11)7-6(10)5-13-9(7)3-4-9/h7H,2-5H2,1H3.
What are the key properties of ethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate?
ethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-4-oxaspiro[2.4]heptane-7-carboxylate is sourced from PubChem (CID 146082045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).