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38030-57-8 molecular structure
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(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

ChemBase ID: 171972
Molecular Formular: C20H26O3
Molecular Mass: 314.41864
Monoisotopic Mass: 314.18819469
SMILES and InChIs

SMILES:
C1CC(=O)C(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)C
Canonical 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+
InChIKey:
GGCUJPCCTQNTJF-FRCNGJHJSA-N

Cite this record

CBID:171972 http://www.chembase.cn/molecule-171972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
IUPAC Traditional name
4-oxo-retinoic acid
Synonyms
4-Oxoretinoic Acid
4-Ketoretinoic Acid
4-Oxo-all-trans-retinoic acid
4-Oxo-atRA
4-Oxotretinoin
4-keto-Retinoic Acid
Ro 11-4824
Ro 12-4824
all-trans-4-Oxoretinoic Acid
all-trans 4-Keto Retinoic Acid
CAS Number
38030-57-8
PubChem SID
164227882
PubChem CID
6437063

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC K204980 external link Add to cart
PubChem 6437063 external link
Data Source Data ID Price
TRC
K204980 external link Add to cart Please log in.
Data Source Data ID
PubChem 6437063 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.996648  H Acceptors
H Donor Polarizability 36.218983 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true  LogD (pH = 5.5) 3.7256129 
LogD (pH = 7.4) 1.9733462  Log P 4.3470845 
Molar Refractivity 98.484 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Ethanol (slightly) expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Isopropanol expand Show data source
Apperance
Yellow to Orange Solid expand Show data source
Melting Point
175-178°C expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Store Dry in Freezer at -20°C for up to 1 year; in Solution expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - K204980 external link
A metabolite of all-trans-Retinoic Acid, a ligand for both the retinoic acid receptor (RAR) and the retinoid X receptor (RXR).

REFERENCES

REFERENCES

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  • • Sasai, Y.: J. Neurol., 249, 41-44 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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