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7370-49-2 molecular structure
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(13E,16E)-docosa-13,16-dienoic acid

ChemBase ID: 131509
Molecular Formular: C22H40O2
Molecular Mass: 336.5518
Monoisotopic Mass: 336.30283052
SMILES and InChIs

SMILES:
CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O
Canonical SMILES:
CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6+,10-9+
InChIKey:
HVGRZDASOHMCSK-AVQMFFATSA-N

Cite this record

CBID:131509 http://www.chembase.cn/molecule-131509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(13E,16E)-docosa-13,16-dienoic acid
IUPAC Traditional name
(13E,16E)-docosa-13,16-dienoic acid
Synonyms
cis-13,16-Docosadienoic acid
CAS Number
7370-49-2
MDL Number
MFCD00058519
PubChem SID
162225787
24893821
PubChem CID
5282807

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D4159 external link Add to cart Please log in.
Data Source Data ID
PubChem 5282807 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 7.544346 
LogD (pH = 7.4) 5.785211  Log P 8.200151 
Molar Refractivity 106.9228 cm3 Polarizability 41.311405 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~99% (capillary GC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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