9-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-3,7-DIMETHYL-NONA-4,6,8-TRIENOIC ACID

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof.

Retinoids

Organic compounds

Lipids and lipid-like molecules

Prenol lipids

Retinoids

Calculated Property

kind Value Source
logP 5.08 ALOGPS
logS -4.8 ALOGPS
Water Solubility 4.35e-03 g/l ALOGPS
logP 4.97 ChemAxon
IUPAC Name (3S,4E,6E,8E)-9-(4-hydroxy-2,6-dimethylphenyl)-3,7-dimethylnona-4,6,8-trienoic acid ChemAxon
Traditional IUPAC Name (3S,4E,6E,8E)-9-(4-hydroxy-2,6-dimethylphenyl)-3,7-dimethylnona-4,6,8-trienoic acid ChemAxon
Molecular Weight 300.3921 ChemAxon
Monoisotopic Weight 300.172544634 ChemAxon
SMILES [H][C@](C)(CC(O)=O)C=CC=C(/C)C=CC1=C(C)C=C(O)C=C1C ChemAxon
Molecular Formula C19H24O3 ChemAxon
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 ChemAxon
InChIKey InChIKey=NGRFDFMAPACMPF-IAYLVMQDSA-N ChemAxon
Polar Surface Area (PSA) 57.53 ChemAxon
Refractivity 93.82 ChemAxon
Polarizability 34.92 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 4.94 ChemAxon
pKa (strongest basic) -5.9 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon