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872-21-9 molecular structure
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tetradeca-1,7,13-triyne

ChemBase ID: 112829
Molecular Formular: C14H18
Molecular Mass: 186.29272
Monoisotopic Mass: 186.14085058
SMILES and InChIs

SMILES:
C#CCCCCC#CCCCCC#C
Canonical SMILES:
C#CCCCCC#CCCCCC#C
InChI:
InChI=1S/C14H18/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h1-2H,5-12H2
InChIKey:
ZJHGXKCKUOFPDS-UHFFFAOYSA-N

Cite this record

CBID:112829 http://www.chembase.cn/molecule-112829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetradeca-1,7,13-triyne
IUPAC Traditional name
tetradeca-1,7,13-triyne
Synonyms
1,7,13-TETRADECATRIYNE
CAS Number
872-21-9
PubChem SID
162097721
PubChem CID
25022195

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05226049 external link Add to cart Please log in.
Data Source Data ID
PubChem 25022195 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6580844  LogD (pH = 7.4) 4.6580844 
Log P 4.6580844  Molar Refractivity 62.500797 cm3
Polarizability 23.274786 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05226049 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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