3,3,6,8-tetramethyl-1,2,3,4-tetrahydronaphthalene-1,2-dione

• ChemBase ID: 111873
• Molecular Formular: C14H16O2
• Molecular Mass: 216.27564
• Monoisotopic Mass: 216.11502975
• SMILES: Cc1cc(C)c2C(=O)C(=O)C(C)(C)Cc2c1
• Canonical SMILES: Cc1cc2CC(C)(C)C(=O)C(=O)c2c(c1)C
• InChI: InChI=1S/C14H16O2/c1-8-5-9(2)11-10(6-8)7-14(3,4)13(16)12(11)15/h5-6H,7H2,1-4H3
• InChIKey: VMBYPSXFGMSMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,6,8-tetramethyl-1,2,3,4-tetrahydronaphthalene-1,2-dione
• IUPAC Traditional name: 3,3,6,8-tetramethyl-4H-naphthalene-1,2-dione
• Synonyms: 3,3,6,8-TETRAMETHYL TETRALIN 1,2-DIONE; 3,3,6,8-tetramethyl-3,4-dihydronaphthalene-1,2-dione

Database IDs

• PubChem SID: 162106594
• PubChem CID: 1797718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.251619
• LogD (pH = 7.4): 4.251619
• Log P: 4.251619
• Molar Refractivity: 64.2296 cm^3
• Polarizability: 24.294468 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05221469

MP Biomedicals Rare Chemical collection