(5-oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate

C13H18O4 — CID 132579907

IUPAC(5-oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C2(CCCCCC2)O1
InChIInChI=1S/C13H18O4/c1-10(14)16-12-7-6-11(15)13(17-12)8-4-2-3-5-9-13/h6-7,12H,2-5,8-9H2,1H3
InChIKeyDJYSJHZGLJYTEE-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.12
Rot. Bonds1

About (5-oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate

(5-oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate (PubChem CID 132579907) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (5-oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate.

Molecular Properties

Compound Name(5-oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate
PubChem CID132579907
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(5-oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C2(CCCCCC2)O1
InChIInChI=1S/C13H18O4/c1-10(14)16-12-7-6-11(15)13(17-12)8-4-2-3-5-9-13/h6-7,12H,2-5,8-9H2,1H3
InChIKeyDJYSJHZGLJYTEE-UHFFFAOYSA-N
XLogP2.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-Oxo-1-oxaspiro[5.5]undec-3-en-2-yl) acetate
CID 122382413
[(2S)-5-oxo-2H-pyran-2-yl] 3-cyclohexylpropanoate
CID 132517052
[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-Hydroxy-2-methyl-1-oxaspiro[5.6]dodec-3-en-5-one
CID 135075806
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
[1-(6-Formyloxyhexyl)-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 21587091
[1-(7-Formyloxyheptyl)-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 21587093
[1-(8-Formyloxyoctyl)-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 21587095
[1-(11-Formyloxyundecyl)-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 21587104
[1-(12-Formyloxydodecyl)-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 21587105

Frequently Asked Questions

What is the IUPAC name of (5-oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate?
The IUPAC name of (5-oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate (CID 132579907) is (5-oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate.
What is the SMILES notation for (5-oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate?
The canonical SMILES for (5-oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate is CC(=O)OC1C=CC(=O)C2(CCCCCC2)O1.
What is the InChIKey of (5-oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate?
The InChIKey is DJYSJHZGLJYTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-10(14)16-12-7-6-11(15)13(17-12)8-4-2-3-5-9-13/h6-7,12H,2-5,8-9H2,1H3.
What are the key properties of (5-oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate?
(5-oxo-1-oxaspiro[5.6]dodec-3-en-2-yl) acetate has a molecular weight of 238.28 g/mol, XLogP of 2.12, 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[5.6]dodec-3-en-2-yl) acetate is sourced from PubChem (CID 132579907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).