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3435-81-2 molecular structure
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(5Z,8Z,11Z,14Z)-(1-14C)icosa-5,8,11,14-tetraenoic acid

ChemBase ID: 131735
Molecular Formular: C20H32O2
Molecular Mass: 306.45942199
Monoisotopic Mass: 306.24347225
SMILES and InChIs

SMILES:
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC[14C](=O)O
Canonical SMILES:
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC[14C](=O)O
InChI:
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-/i20+2
InChIKey:
YZXBAPSDXZZRGB-XJAQZXCESA-N

Cite this record

CBID:131735 http://www.chembase.cn/molecule-131735.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5Z,8Z,11Z,14Z)-(1-14C)icosa-5,8,11,14-tetraenoic acid
IUPAC Traditional name
(5Z,8Z,11Z,14Z)-(1-14C)icosa-5,8,11,14-tetraenoic acid
Synonyms
Arachidonic acid-carboxy-14C
CAS Number
3435-81-2
MDL Number
MFCD00189526
PubChem SID
162226012
PubChem CID
11822939

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A5586 external link Add to cart Please log in.
Data Source Data ID
PubChem 11822939 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.819772  H Acceptors
H Donor LogD (pH = 5.5) 5.8251953 
LogD (pH = 7.4) 4.052063  Log P 6.5871706 
Molar Refractivity 99.954 cm3 Polarizability 37.14881 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
ethanol solution expand Show data source
Mass Shift
M+2 expand Show data source
UN Number
1170 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
RID/ADR
UN 1170 3/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source
Extent of Labeling
40-60 mCi per mmol expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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