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1268627-54-8 molecular structure
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(5Z,11Z)-(5,6,11,12-2H4)icosa-5,11-dienoic acid

ChemBase ID: 167951
Molecular Formular: C20H36O2
Molecular Mass: 308.49864
Monoisotopic Mass: 308.27153039
SMILES and InChIs

SMILES:
C(CCC/C=C\CCCC(=O)O)/C=C\CCCCCCCC
Canonical SMILES:
CCCCCCCC/C=C\CCCC/C=C\CCCC(=O)O
InChI:
InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,15-16H,2-8,11-14,17-19H2,1H3,(H,21,22)/b10-9-,16-15-
InChIKey:
RCYNQXHBZULXMM-GJWNNSPJSA-N

Cite this record

CBID:167951 http://www.chembase.cn/molecule-167951.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5Z,11Z)-(5,6,11,12-2H4)icosa-5,11-dienoic acid
IUPAC Traditional name
(5Z,11Z)-(5,6,11,12-2H4)icosa-5,11-dienoic acid
Synonyms
(5Z,11Z)-5,11-Eicosadienoic Acid-d4
(5Z,11Z)-Eicosadienoic Acid-d4
Keteleeronic Acid-d4
all-cis-5,11-Eicosadienoic Acid-d4
(Z,Z)-5,11-Eicosadienoic Acid-d4
CAS Number
1268627-54-8
PubChem SID
162262084
PubChem CID
71316306

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E476802 external link Add to cart
PubChem 71316306 external link
Data Source Data ID Price
TRC
E476802 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316306 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.885676  H Acceptors
H Donor LogD (pH = 5.5) 6.602733 
LogD (pH = 7.4) 4.835401  Log P 7.311014 
Molar Refractivity 97.7208 cm3 Polarizability 37.61973 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 16 
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 - E476802 external link
Labelled (Z,Z)-5,11-Eicosadienoic Acid (E476800). A biomarker for trophic transfer.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Koussoroplis, A., et al.: Lipids, 43, 461 (2008)
  • • Nguyen, J., et al.: Drug Dev. Res., 51, 233 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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