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16729-22-9 molecular structure
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(3E,5E,7E)-3,7-dimethyl-9-[(1Z)-2,6,6-trimethylcyclohex-2-en-1-ylidene]nona-3,5,7-trien-1-ol

ChemBase ID: 177474
Molecular Formular: C20H30O
Molecular Mass: 286.4516
Monoisotopic Mass: 286.22966558
SMILES and InChIs

SMILES:
C1CC=C(/C(=C\C=C(\C=C\C=C(\CCO)/C)/C)/C1(C)C)C
Canonical SMILES:
OCC/C(=C/C=C/C(=C/C=C/1\C(=CCCC1(C)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/h6,8-12,21H,7,13-15H2,1-5H3/b8-6+,16-11+,17-9+,19-12+
InChIKey:
LWSSYLJSLZBNKE-YIAYGWAFSA-N

Cite this record

CBID:177474 http://www.chembase.cn/molecule-177474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E,5E,7E)-3,7-dimethyl-9-[(1Z)-2,6,6-trimethylcyclohex-2-en-1-ylidene]nona-3,5,7-trien-1-ol
IUPAC Traditional name
(3E,5E,7E)-3,7-dimethyl-9-[(1Z)-2,6,6-trimethylcyclohex-2-en-1-ylidene]nona-3,5,7-trien-1-ol
Synonyms
4,14-retro-Retinol
retro-Vitamin A
Retroretinol
all-trans-Retroretinol
all-trans-retro-Vitamin A
all-trans-Retro Retinol
CAS Number
16729-22-9
PubChem SID
164233384
PubChem CID
5378255

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R277500 external link Add to cart
PubChem 5378255 external link
Data Source Data ID Price
TRC
R277500 external link Add to cart Please log in.
Data Source Data ID
PubChem 5378255 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.10772  H Acceptors
H Donor LogD (pH = 5.5) 4.5381856 
LogD (pH = 7.4) 4.5381856  Log P 4.5381856 
Molar Refractivity 98.0774 cm3 Polarizability 36.345623 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - R277500 external link
A degradation product of Vitamin A (R252000). Vitamin A impurity.

REFERENCES

REFERENCES

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  • • Schreckenbach, T., et al.: Biochemistry, 17, 5353 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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