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208827-90-1 molecular structure
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2-{2-[2-(prop-2-yn-1-yloxy)ethoxy]ethoxy}ethan-1-ol

ChemBase ID: 814157
Molecular Formular: C9H16O4
Molecular Mass: 188.22094
Monoisotopic Mass: 188.10485899
SMILES and InChIs

SMILES:
C(COCCOCCOCC#C)O
Canonical SMILES:
OCCOCCOCCOCC#C
InChI:
InChI=1S/C9H16O4/c1-2-4-11-6-8-13-9-7-12-5-3-10/h1,10H,3-9H2
InChIKey:
CXJWUJYYDLYCCQ-UHFFFAOYSA-N

Cite this record

CBID:814157 http://www.chembase.cn/molecule-814157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[2-(prop-2-yn-1-yloxy)ethoxy]ethoxy}ethan-1-ol
IUPAC Traditional name
2-{2-[2-(prop-2-yn-1-yloxy)ethoxy]ethoxy}ethanol
Synonyms
2-(2-(2-(prop-2-ynyloxy)ethoxy)ethoxy)ethanol
CAS Number
208827-90-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36302 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36302 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.121156  H Acceptors
H Donor LogD (pH = 5.5) -0.43142053 
LogD (pH = 7.4) -0.43142056  Log P -0.43142053 
Molar Refractivity 48.972 cm3 Polarizability 18.959692 Å3
Polar Surface Area 47.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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