methyl 2-{4-[bis(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]phenoxy}acetate

• ChemBase ID: 180742
• Molecular Formular: C26H32O7
• Molecular Mass: 456.52808
• Monoisotopic Mass: 456.21480336
• SMILES: C1(C(C2C(=O)CC(CC2=O)(C)C)c2ccc(OCC(=O)OC)cc2)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: COC(=O)COc1ccc(cc1)C(C1C(=O)CC(CC1=O)(C)C)C1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C26H32O7/c1-25(2)10-17(27)23(18(28)11-25)22(24-19(29)12-26(3,4)13-20(24)30)15-6-8-16(9-7-15)33-14-21(31)32-5/h6-9,22-24H,10-14H2,1-5H3
• InChIKey: CXEIWWXPQRZSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[bis(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]phenoxy}acetate
• IUPAC Traditional name: methyl 2-{4-[bis(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]phenoxy}acetate

Database IDs

• PubChem SID: 164236652
• PubChem CID: 3713164

CALCULATED PROPERTIES

• Acid pKa: 12.567714
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8806612
• LogD (pH = 7.4): 3.8806584
• Log P: 3.8806615
• Molar Refractivity: 120.6349 cm^3
• Polarizability: 47.47507 Å^3
• Polar Surface Area: 103.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds