all-trans-4-oxo-retinoic acid   Click here for help

GtoPdb Ligand ID: 2741

Synonyms: 4-oxoretinoic acid | Ro 12-4824
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 54.37
Molecular weight 314.19
XLogP 4.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CC=CC(=CC(=O)O)C)C=CC1=C(C)C(=O)CCC1(C)C
Isomeric SMILES C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)C(=O)CCC1(C)C
InChI InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+
InChI Key GGCUJPCCTQNTJF-FRCNGJHJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid
Synonyms Click here for help
4-oxoretinoic acid | Ro 12-4824
Database Links Click here for help
CAS Registry No. 38030-57-8
ChEMBL Ligand CHEMBL104049
GtoPdb PubChem SID 135649918
PubChem CID 6437063
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