2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 304502
• Molecular Formular: C29H50O3
• Molecular Mass: 446.7055
• Monoisotopic Mass: 446.37599546
• SMILES: C1(=C(C(=O)C(=C(C1=O)C)CC[C@@](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)(O)C)C)C
• Canonical SMILES: C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C
• InChI: InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
• InChIKey: LTVDFSLWFKLJDQ-IEOSBIPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• Synonyms: alpha-Tocoquinone; alpha-Tocopherolquinone; alpha-Tocopherylquinone

Database IDs

• CAS Number: 7559-04-8

CALCULATED PROPERTIES

• Acid pKa: 19.436949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 9.029761
• LogD (pH = 7.4): 9.029761
• Log P: 9.029761
• Molar Refractivity: 137.4257 cm^3
• Polarizability: 53.720562 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow oil