(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate

• ChemBase ID: 126190
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: O=C1C=CC(=O)C=C1COC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)OCC1=CC(=O)C=CC1=O)C
• InChI: InChI=1S/C12H14O4/c1-8(2)5-12(15)16-7-9-6-10(13)3-4-11(9)14/h3-4,6,8H,5,7H2,1-2H3
• InChIKey: JVMUMZYOAWLJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,6-dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate
• IUPAC Traditional name: blattellaquinone
• Synonyms: Blattellaquinone; gentisyl quinone isovalerate; Blattellaquinone; (3,6-Dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate

Database IDs

• CAS Number: 849762-24-9
• PubChem SID: 162220531
• PubChem CID: 11379050
• Chemspider ID: 9553964
• Wikipedia Title: Blattellaquinone

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0121422
• LogD (pH = 7.4): 2.0121422
• Log P: 2.0121422
• Molar Refractivity: 60.0886 cm^3
• Polarizability: 22.564068 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%