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108698-01-7 molecular structure
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methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate

ChemBase ID: 155175
Molecular Formular: C23H40O2
Molecular Mass: 348.5625
Monoisotopic Mass: 348.30283052
SMILES and InChIs

SMILES:
CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC
Canonical SMILES:
CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C23H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h4-5,7-8,10-11H,3,6,9,12-22H2,1-2H3/b5-4-,8-7-,11-10-
InChIKey:
RXNIYBHTXVTSAK-YSTUJMKBSA-N

Cite this record

CBID:155175 http://www.chembase.cn/molecule-155175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate
IUPAC Traditional name
methyl (13Z,16Z,19Z)-docosa-13,16,19-trienoate
Synonyms
cis-13,16,19-Docosatrienoic acid methyl ester
CAS Number
108698-01-7
MDL Number
MFCD00673448
PubChem SID
24893796
162249313
PubChem CID
15748574

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D3909 external link Add to cart Please log in.
Data Source Data ID
PubChem 15748574 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.9841237  LogD (pH = 7.4) 7.9841237 
Log P 7.9841237  Molar Refractivity 112.8085 cm3
Polarizability 43.18612 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 18  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97.0% (capillary GC) expand Show data source
Empirical Formula (Hill Notation)
C23H40O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D3909 external link
Packaging
Sealed ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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