Home > Compound List > Compound details
22737-97-9 molecular structure
click picture or here to close

(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol

ChemBase ID: 177455
Molecular Formular: C20H30O
Molecular Mass: 286.4516
Monoisotopic Mass: 286.22966558
SMILES and InChIs

SMILES:
C1(=C(CCCC1(C)C)C)/C=C/C(=C\C=C\C(=C\CO)\C)/C
Canonical SMILES:
OC/C=C(/C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C
InChI:
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13+
InChIKey:
FPIPGXGPPPQFEQ-MKOSUFFBSA-N

Cite this record

CBID:177455 http://www.chembase.cn/molecule-177455.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol
IUPAC Traditional name
retinol, 9-cis-
Synonyms
9-cis-Retinol
9-cis-Vitamin A Alcohol
9-cis-Retinol
CAS Number
22737-97-9
PubChem SID
164233365
PubChem CID
9947823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R252095 external link Add to cart
PubChem 9947823 external link
Data Source Data ID Price
TRC
R252095 external link Add to cart Please log in.
Data Source Data ID
PubChem 9947823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.43577  H Acceptors
H Donor LogD (pH = 5.5) 4.694093 
LogD (pH = 7.4) 4.694093  Log P 4.694093 
Molar Refractivity 97.9234 cm3 Polarizability 36.345623 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichlromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
82-83°C expand Show data source
Storage Condition
Amber Vial, -86°C Freezer, Under Inert Atmosphere 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 - R252095 external link
A metabolite of Vitamin A.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • McCormick, A., et al.: J. Biol. Chem., 257(4)
  • • 1730 (4)
  • • Buck, J., et al.: Science, 254, 1654 (4)
  • • Napoli, J., et al.: Chem. Immunol. Immunopathol., 80, S52 (4)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle