6-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,5,5-trimethylcyclohex-1-ene

• ChemBase ID: 126889
• Molecular Formular: C40H56
• Molecular Mass: 536.87264
• Monoisotopic Mass: 536.43820179
• SMILES: CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C
• InChI: InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3
• InChIKey: WGIYGODPCLMGQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl)-1,5,5-trimethylcyclohex-1-ene
• IUPAC Traditional name: delta-carotene
• Synonyms: Delta-Carotene

Database IDs

• CAS Number: 472-92-4
• PubChem SID: 162221215
• PubChem CID: 5281230; 6384254
• Chemspider ID: 4444642
• Wikipedia Title: Delta-Carotene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.571614
• LogD (pH = 7.4): 11.571614
• Log P: 11.571614
• Molar Refractivity: 194.9755 cm^3
• Polarizability: 71.14802 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false