3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione

C12H16O4 — CID 172588066

IUPAC3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione
SMILESCC1(C)OC(=O)C2(CCC=CCC2)C(=O)O1
InChIInChI=1S/C12H16O4/c1-11(2)15-9(13)12(10(14)16-11)7-5-3-4-6-8-12/h3-4H,5-8H2,1-2H3
InChIKeyGBJJWOXXLDEICW-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.94
Rot. Bonds

About 3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione

3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione (PubChem CID 172588066) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione
PubChem CID172588066
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione
SMILESCC1(C)OC(=O)C2(CCC=CCC2)C(=O)O1
InChIInChI=1S/C12H16O4/c1-11(2)15-9(13)12(10(14)16-11)7-5-3-4-6-8-12/h3-4H,5-8H2,1-2H3
InChIKeyGBJJWOXXLDEICW-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,5S)-2-tert-butyl-2-methyl-1,3-dioxaspiro[4.5]dec-7-en-4-one
CID 11172131
5-cyclopent-2-en-1-yl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 72789723
16,16-dimethyl-1-oxacyclohexadec-12-en-2-one
CID 78023283
2,2,5-trimethyl-4,6-dioxo-1,3-dioxane-5-carbaldehyde
CID 166696428
ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione
CID 142877166
(1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one
CID 11790653
1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione
CID 70869397
(5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-one
CID 129405830
spiro[4.5]deca-2,8-diene-4,10-dione
CID 15499878
(6E)-5,5-dibromo-6-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxan-4-one
CID 122463324
(7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one
CID 131204388
(3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole
CID 135294719

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione?
The IUPAC name of 3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione (CID 172588066) is 3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione.
What is the SMILES notation for 3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione?
The canonical SMILES for 3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione is CC1(C)OC(=O)C2(CCC=CCC2)C(=O)O1.
What is the InChIKey of 3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione?
The InChIKey is GBJJWOXXLDEICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-11(2)15-9(13)12(10(14)16-11)7-5-3-4-6-8-12/h3-4H,5-8H2,1-2H3.
What are the key properties of 3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione?
3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione has a molecular weight of 224.26 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione is sourced from PubChem (CID 172588066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).