3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]cyclohex-2-en-1-one

• ChemBase ID: 129274
• Molecular Formular: C40H50O2
• Molecular Mass: 562.8238
• Monoisotopic Mass: 562.38108084
• SMILES: CC1=CC(=O)CC(/C/1=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C\C(=C\C=C\C(=C\C=C/1\C(=CC(=O)CC1(C)C)C)\C)\C)(C)C
• Canonical SMILES: C/C(=C\C=C\C(=C\C=C/1\C(=CC(=O)CC1(C)C)C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C\1/C(=CC(=O)CC1(C)C)C)/C)/C
• InChI: InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3
• InChIKey: VWXMLZQUDPCJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]cyclohex-2-en-1-one
• IUPAC Traditional name: rhodoxanthin
• Synonyms: ?4',5'-Didehydro-retro-β-carotene-3,3'-dione; ?E161f; Rhodoxanthin

Database IDs

• CAS Number: 116-30-3
• PubChem SID: 162223568
• PubChem CID: 5281251
• Wikipedia Title: Rhodoxanthin

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.123215
• LogD (pH = 7.4): 9.123215
• Log P: 9.123215
• Molar Refractivity: 193.9646 cm^3
• Polarizability: 70.37957 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Purple crystals
• Melting Point: 219 °C