(3S,4E,6E,8E)-9-(4-hydroxy-2,6-dimethylphenyl)-3,7-dimethylnona-4,6,8-trienoic acid

• ChemBase ID: 6067
• Molecular Formular: C19H24O3
• Molecular Mass: 300.39206
• Monoisotopic Mass: 300.17254463
• SMILES: c1(cc(c(c(c1)C)/C=C/C(=C/C=C/[C@H](CC(=O)O)C)/C)C)O
• Canonical SMILES: C/C(=C\C=C\[C@H](CC(=O)O)C)/C=C/c1c(C)cc(cc1C)O
• InChI: InChI=1S/C19H24O3/c1-13(6-5-7-14(2)10-19(21)22)8-9-18-15(3)11-17(20)12-16(18)4/h5-9,11-12,14,20H,10H2,1-4H3,(H,21,22)/b7-5+,9-8+,13-6+/t14-/m1/s1
• InChIKey: NGRFDFMAPACMPF-IAYLVMQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4E,6E,8E)-9-(4-hydroxy-2,6-dimethylphenyl)-3,7-dimethylnona-4,6,8-trienoic acid
• IUPAC Traditional name: (3S,4E,6E,8E)-9-(4-hydroxy-2,6-dimethylphenyl)-3,7-dimethylnona-4,6,8-trienoic acid
• Synonyms: 9-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-3,7-DIMETHYL-NONA-4,6,8-TRIENOIC ACID

Database IDs

• PubChem SID: 99444926; 160969492
• PubChem CID: 46937153

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9425726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3103724
• LogD (pH = 7.4): 2.5479379
• Log P: 4.9735675
• Molar Refractivity: 93.8163 cm^3
• Polarizability: 34.583733 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.08
• LOG S: -4.84
• Solubility (Water): 4.35e-03 g/l

DETAILS

DrugBank - DB08455

Drug information: experimental