3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione

C12H16O4 — CID 13448190

IUPAC3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione
SMILESCC1=CCC2(CC1)C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C12H16O4/c1-8-4-6-12(7-5-8)9(13)15-11(2,3)16-10(12)14/h4H,5-7H2,1-3H3
InChIKeyWMSZHOAUTCYHFX-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.94
Rot. Bonds

About 3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione

3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione (PubChem CID 13448190) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione.

Molecular Properties

Compound Name3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione
PubChem CID13448190
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione
SMILESCC1=CCC2(CC1)C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C12H16O4/c1-8-4-6-12(7-5-8)9(13)15-11(2,3)16-10(12)14/h4H,5-7H2,1-3H3
InChIKeyWMSZHOAUTCYHFX-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'}

Analyze 3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl)acetate
CID 927451
2,3,8,8-Tetramethyl-7,9-dioxaspiro[4.5]dec-3-ene-6,10-dione
CID 101226977
2,2-Dimethyl-5-(3-oxobutyl)-5-prop-2-enyl-1,3-dioxane-4,6-dione
CID 101772908
CID 101809775
CID 101809775
2,2-dimethyl-5-(2-methylbuta-2,3-dienyl)-5-[(2E)-penta-2,4-dienyl]-1,3-dioxane-4,6-dione
CID 101916611
1-O'-tert-butyl 1-O-methyl (1R,6S)-4,6-dimethylcyclohex-3-ene-1,1-dicarboxylate
CID 134980822
1-O-methyl 1-O'-propan-2-yl (1R,6S)-4,6-dimethylcyclohex-3-ene-1,1-dicarboxylate
CID 134992519
1,3-Dioxane-4,6-dione, 2,2-dimethyl-5,5-bis(2-methyl-2-propenyl)-
CID 538939
5-(4-Tert-butylcyclohexen-1-yl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione
CID 10732563
Dimethyl 4,6,6-trimethyl-3-cyclohexene-1,1-dicarboxylate
CID 15153869
5-Cyclohex-2-en-1-yl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 73094722
2,2-Dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione
CID 102371751

Frequently Asked Questions

What is the IUPAC name of 3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione?
The IUPAC name of 3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione (CID 13448190) is 3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione.
What is the SMILES notation for 3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione?
The canonical SMILES for 3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione is CC1=CCC2(CC1)C(=O)OC(C)(C)OC2=O.
What is the InChIKey of 3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione?
The InChIKey is WMSZHOAUTCYHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8-4-6-12(7-5-8)9(13)15-11(2,3)16-10(12)14/h4H,5-7H2,1-3H3.
What are the key properties of 3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione?
3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-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 3,3,9-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene-1,5-dione is sourced from PubChem (CID 13448190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).