1,6-bis[4-(propan-2-yloxy)phenyl]hexane-1,6-dione

• ChemBase ID: 181666
• Molecular Formular: C24H30O4
• Molecular Mass: 382.4926
• Monoisotopic Mass: 382.21440944
• SMILES: C(=O)(c1ccc(OC(C)C)cc1)CCCCC(=O)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)CCCCC(=O)c1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C24H30O4/c1-17(2)27-21-13-9-19(10-14-21)23(25)7-5-6-8-24(26)20-11-15-22(16-12-20)28-18(3)4/h9-18H,5-8H2,1-4H3
• InChIKey: IPBIKDVGIQBUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-bis[4-(propan-2-yloxy)phenyl]hexane-1,6-dione
• IUPAC Traditional name: 1,6-bis(4-isopropoxyphenyl)hexane-1,6-dione

Database IDs

• PubChem SID: 164237576
• PubChem CID: 3583916

CALCULATED PROPERTIES

• Acid pKa: 16.928343
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.230556
• LogD (pH = 7.4): 5.230556
• Log P: 5.230556
• Molar Refractivity: 111.6344 cm^3
• Polarizability: 43.478737 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds