9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid

HCID 41317CAS 419534-31-9

Basic information

Standard SMILES
COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)O)c(C)c1C
InChIKey
IHUNBGSDBOWDMA-UHFFFAOYSA-N
Molecular formula
C21H26O3
Average molar mass
326.4 g/mol
Monoisotopic mass
326.18819469

Names & identifiers

Preferred name
9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid
IUPAC
9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
English name
9-cis Acitretin
Molecular formula
C21H26O3
Molecular weight
326.43

Names & synonyms

9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid419534-31-99-cis-Acitretin9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acidIsoacitretin;Ro 13-76529-cisAcitretin13-cisAcitretin2,4,6,8-Nonatetraenoicacid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (2Z,4E,6E,8E)-orb1224698SCHEMBL2280089CHEMBL3186098SCHEMBL29883491
Show more names
9-cis Acitretin9-cis-avermectinAcitretin Impurity 199-cis Acitretin 9-cis AcitretinAcitretin ImpuritⅡ:9-cis AcitretinAcitretin Impurity 9 (9-cis-Acitretin)(2E,4E,6Z,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl- 2,4,6,8-nonatetraenoic Acid2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (2E,4E,6Z,8E)-
DTXSID10860677IHUNBGSDBOWDMA-UHFFFAOYSA-NHMS3370M03HMS3654J19HMS3744I21SSB63053AKOS030228521AB07538

Database identifiers

CAS
419534-31-9、54757-46-9
PubChem CID
41317
DTXSID
DTXSID10860677
ChEMBL
CHEMBL3186098

Properties

Computed structural properties

XLogP
6.1
Topological polar surface area
46.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
6
Heavy atoms
24

Physicochemical properties

solubility
Chloroform (Slightly), Methanol (Slightly)
form
Solid
color
White to Light Yellow

Chemistry & industry

Applications

UsesA geometrical isomer of Acitretin

Suppliers20 total

南通菡芳生物科技有限公司[email protected] 18017580634 · [email protected]
安耐吉化学&3A(安徽泽升科技有限公司)021-58432009 400-005-6266 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
大赛璐药物手性技术(上海)有限公司021-50460086-9 15921403865 · [email protected]

Related reactions

12 records

Linked notes

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