(4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate

C8H8O4 — CID 72765400

IUPAC(4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C12CO2
InChIInChI=1S/C8H8O4/c1-5(9)12-7-3-2-6(10)8(7)4-11-8/h2-3,7H,4H2,1H3
InChIKeyKEBHICGRZLUDCX-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.17
Rot. Bonds1

About (4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate

(4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate (PubChem CID 72765400) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate.

Molecular Properties

Compound Name(4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate
PubChem CID72765400
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C12CO2
InChIInChI=1S/C8H8O4/c1-5(9)12-7-3-2-6(10)8(7)4-11-8/h2-3,7H,4H2,1H3
InChIKeyKEBHICGRZLUDCX-UHFFFAOYSA-N
XLogP-0.17
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

pentenomycin II
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5-Hydroxy-5-(hydroxymethyl)-4-oxocyclopent-2-en-1-yl acetate
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[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
methyl (2R)-2-hydroxy-2-[(2R)-5-oxo-2H-furan-2-yl]propanoate
CID 100958240
methyl (2R)-2-hydroxy-2-[(2R)-5-oxo-2H-furan-2-yl]butanoate
CID 102425346
Diethyl 4,5-epoxy-2-hexenedioate
CID 129803461
Ethyl 2,3-epoxy-6-oxo-4-heptenoate
CID 129803618
methyl (2R)-2-hydroxy-2-(5-oxo-2H-furan-2-yl)propanoate
CID 134859009
Mahhmjsxumstse-uhfffaoysa-
CID 10655553
[(1S,5R)-5-acetyloxy-5-(methoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate
CID 23255408
[5-(2-Methylpropanoyloxy)-4-oxocyclopent-2-en-1-yl] 2-methylpropanoate
CID 9881502

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate?
The IUPAC name of (4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate (CID 72765400) is (4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate.
What is the SMILES notation for (4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate?
The canonical SMILES for (4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate is CC(=O)OC1C=CC(=O)C12CO2.
What is the InChIKey of (4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate?
The InChIKey is KEBHICGRZLUDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-5(9)12-7-3-2-6(10)8(7)4-11-8/h2-3,7H,4H2,1H3.
What are the key properties of (4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate?
(4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate has a molecular weight of 168.15 g/mol, XLogP of -0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl) acetate is sourced from PubChem (CID 72765400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).