3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

• ChemBase ID: 208343
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: C12(C(=O)OC(C1)C)C(=O)OC(C2)C
• Canonical SMILES: CC1OC(=O)C2(C1)CC(OC2=O)C
• InChI: InChI=1S/C9H12O4/c1-5-3-9(7(10)12-5)4-6(2)13-8(9)11/h5-6H,3-4H2,1-2H3
• InChIKey: QAMHNBFRAXJYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
• IUPAC Traditional name: 3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

Database IDs

• PubChem SID: 164264253
• PubChem CID: 18274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9457557
• LogD (pH = 7.4): 0.9457557
• Log P: 0.9457557
• Molar Refractivity: 42.9759 cm^3
• Polarizability: 17.47925 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds