5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

• ChemBase ID: 126617
• Molecular Formular: C33H44O
• Molecular Mass: 456.70186
• Monoisotopic Mass: 456.33921603
• SMILES: CC1(C)CCCC(=C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C)/C)/C)C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
• InChI: InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3
• InChIKey: PRDJTOVRIHGKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one
• IUPAC Traditional name: citranaxanthin
• Synonyms: E161i; Citranaxanthin

Database IDs

• CAS Number: 3604-90-8
• PubChem SID: 162220947
• PubChem CID: 6436724
• Chemspider ID: 21171932
• Wikipedia Title: Citranaxanthin

CALCULATED PROPERTIES

• Acid pKa: 19.71209
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.466794
• LogD (pH = 7.4): 8.466794
• Log P: 8.466794
• Molar Refractivity: 161.4989 cm^3
• Polarizability: 58.656963 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Deep violet crystals