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13487-42-8 molecular structure
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methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

ChemBase ID: 155203
Molecular Formular: C23H38O2
Molecular Mass: 346.54662
Monoisotopic Mass: 346.28718046
SMILES and InChIs

SMILES:
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC
Canonical SMILES:
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC
InChI:
InChI=1S/C23H38O2/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/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-22H2,1-2H3/b8-7-,11-10-,14-13-,17-16-
InChIKey:
ABGHYAFHPINIHF-ZKWNWVNESA-N

Cite this record

CBID:155203 http://www.chembase.cn/molecule-155203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
IUPAC Traditional name
methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Synonyms
cis-7,10,13,16-Docosatetraenoic acid methyl ester
CAS Number
13487-42-8
MDL Number
MFCD00673449
PubChem SID
162249341
24893767
PubChem CID
12823768

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D3534 external link Add to cart Please log in.
Data Source Data ID
PubChem 12823768 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.6222024  LogD (pH = 7.4) 7.6222024 
Log P 7.6222024  Molar Refractivity 113.9251 cm3
Polarizability 42.952183 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 17  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, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (capillary GC) expand Show data source
Empirical Formula (Hill Notation)
C23H38O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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