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20638-88-4 molecular structure
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(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenenitrile

ChemBase ID: 177458
Molecular Formular: C20H27N
Molecular Mass: 281.43508
Monoisotopic Mass: 281.21434987
SMILES and InChIs

SMILES:
C1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C#N)/C)/C)C
Canonical SMILES:
N#C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
InChI:
InChI=1S/C20H27N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChIKey:
LKTQCZNCSHAYSX-OVSJKPMPSA-N

Cite this record

CBID:177458 http://www.chembase.cn/molecule-177458.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-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenenitrile
IUPAC Traditional name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenenitrile
Synonyms
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenenitrile
all-trans-Vitamin A Nitrile
all-trans-Retinonitrile
CAS Number
20638-88-4
PubChem SID
164233368
PubChem CID
9838653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R252500 external link Add to cart
PubChem 9838653 external link
Data Source Data ID Price
TRC
R252500 external link Add to cart Please log in.
Data Source Data ID
PubChem 9838653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.238983  LogD (pH = 7.4) 5.238983 
Log P 5.238983  Molar Refractivity 96.7701 cm3
Polarizability 35.57382 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - R252500 external link
Retinal intermediate.

REFERENCES

REFERENCES

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  • • Towner, P., et al.: Eur. J. Biochem., 117, 353 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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