(5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate

C12H16O4 — CID 122382413

IUPAC(5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C2(CCCCC2)O1
InChIInChI=1S/C12H16O4/c1-9(13)15-11-6-5-10(14)12(16-11)7-3-2-4-8-12/h5-6,11H,2-4,7-8H2,1H3
InChIKeyAQNQDRDNLMFBBJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.73
Rot. Bonds1

About (5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate

(5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate (PubChem CID 122382413) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate.

Molecular Properties

Compound Name(5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate
PubChem CID122382413
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C2(CCCCC2)O1
InChIInChI=1S/C12H16O4/c1-9(13)15-11-6-5-10(14)12(16-11)7-3-2-4-8-12/h5-6,11H,2-4,7-8H2,1H3
InChIKeyAQNQDRDNLMFBBJ-UHFFFAOYSA-N
XLogP1.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 14802848
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 14802849
6-Butyl-5-oxo-5,6-dihydro-2H-pyran-2-yl acetate
CID 20039209
2-Hydroxy-1-oxaspiro[5.5]undec-3-en-5-one
CID 11052277
2-Cyclohexyl-6-hydroperoxy-6-methylpyran-3-one
CID 11310684
(2R)-2-hydroxy-1-oxaspiro[5.5]undec-3-en-5-one
CID 129364170
[(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate
CID 132517052
(5-Oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate
CID 132579907
[6-(4-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate
CID 134891210
[5-oxo-6-(3-prop-1-en-2-ylhexyl)-2H-pyran-2-yl] acetate
CID 135053300
2-[(2-Methylpropan-2-yl)oxy]-1-oxaspiro[5.5]undec-3-en-5-one
CID 162412813
[1-(5-Formyloxypentyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 21587089

Frequently Asked Questions

What is the IUPAC name of (5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate?
The IUPAC name of (5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate (CID 122382413) is (5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate.
What is the SMILES notation for (5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate?
The canonical SMILES for (5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate is CC(=O)OC1C=CC(=O)C2(CCCCC2)O1.
What is the InChIKey of (5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate?
The InChIKey is AQNQDRDNLMFBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-9(13)15-11-6-5-10(14)12(16-11)7-3-2-4-8-12/h5-6,11H,2-4,7-8H2,1H3.
What are the key properties of (5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate?
(5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate has a molecular weight of 224.26 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate is sourced from PubChem (CID 122382413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).