3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione

C12H16O4 — CID 11183683

IUPAC3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione
SMILESCC1CCC=CC12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C12H16O4/c1-8-6-4-5-7-12(8)9(13)15-11(2,3)16-10(12)14/h5,7-8H,4,6H2,1-3H3
InChIKeyCWVCLVJOKOKMCF-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.79
Rot. Bonds

About 3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione

3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione (PubChem CID 11183683) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione.

Molecular Properties

Compound Name3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione
PubChem CID11183683
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione
SMILESCC1CCC=CC12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C12H16O4/c1-8-6-4-5-7-12(8)9(13)15-11(2,3)16-10(12)14/h5,7-8H,4,6H2,1-3H3
InChIKeyCWVCLVJOKOKMCF-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of 3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione?
The IUPAC name of 3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione (CID 11183683) is 3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione.
What is the SMILES notation for 3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione?
The canonical SMILES for 3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione is CC1CCC=CC12C(=O)OC(C)(C)OC2=O.
What is the InChIKey of 3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione?
The InChIKey is CWVCLVJOKOKMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8-6-4-5-7-12(8)9(13)15-11(2,3)16-10(12)14/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione?
3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione has a molecular weight of 224.26 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,11-trimethyl-2,4-dioxaspiro[5.5]undec-7-ene-1,5-dione is sourced from PubChem (CID 11183683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).