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112988-96-2 molecular structure
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N-(3-hydroxy-2-methoxypropyl)hexadecanamide

ChemBase ID: 170745
Molecular Formular: C20H41NO3
Molecular Mass: 343.54444
Monoisotopic Mass: 343.30864418
SMILES and InChIs

SMILES:
OCC(CNC(=O)CCCCCCCCCCCCCCC)OC
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)NCC(CO)OC
InChI:
InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)21-17-19(18-22)24-2/h19,22H,3-18H2,1-2H3,(H,21,23)
InChIKey:
BYJBRCRLFRIREO-UHFFFAOYSA-N

Cite this record

CBID:170745 http://www.chembase.cn/molecule-170745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-hydroxy-2-methoxypropyl)hexadecanamide
IUPAC Traditional name
N-(3-hydroxy-2-methoxypropyl)hexadecanamide
Synonyms
N-(3-Hydroxy-2-methoxypropyl)-hexadecanamide
(±)-N-(3-Hydroxy-2-methoxypropyl)-hexadecanamide
CAS Number
112988-96-2
PubChem SID
164226655
PubChem CID
14017640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H946210 external link Add to cart
PubChem 14017640 external link
Data Source Data ID Price
TRC
H946210 external link Add to cart Please log in.
Data Source Data ID
PubChem 14017640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.617066  H Acceptors
H Donor LogD (pH = 5.5) 4.9960046 
LogD (pH = 7.4) 4.9960055  Log P 4.996006 
Molar Refractivity 100.8085 cm3 Polarizability 40.084385 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H946210 external link
Used in the preparation of bioactive phospholipid analogs.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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