2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl)-1,3,3-trimethylcyclohex-1-ene

• ChemBase ID: 129948
• Molecular Formular: C40H54
• Molecular Mass: 534.85676
• Monoisotopic Mass: 534.42255173
• SMILES: C(=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C=C(C)C)/C)/C)/C)\C)\C)/C1=C(CCCC1(C)C)C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C=C(C)C)\C)\C
• InChI: InChI=1S/C40H54/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/h11-16,18-27,29-30H,17,28,31H2,1-10H3
• InChIKey: AIBOHNYYKWYQMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl)-1,3,3-trimethylcyclohex-1-ene
• IUPAC Traditional name: 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-1-yl)-1,3,3-trimethylcyclohex-1-ene
• Synonyms: Torulene

Database IDs

• PubChem SID: 162224234
• PubChem CID: 5281253
• Chemspider ID: 4444665
• Wikipedia Title: Torulene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.166035
• LogD (pH = 7.4): 11.166035
• Log P: 11.166035
• Molar Refractivity: 195.8255 cm^3
• Polarizability: 70.923 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false