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5026-65-3 molecular structure
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hexadecyl 3,4,5-trihydroxybenzoate

ChemBase ID: 109694
Molecular Formular: C23H38O5
Molecular Mass: 394.54482
Monoisotopic Mass: 394.27192432
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
Canonical SMILES:
CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(c(c1)O)O
InChI:
InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(24)22(26)21(25)18-19/h17-18,24-26H,2-16H2,1H3
InChIKey:
TYCUSKFOGZNIBO-UHFFFAOYSA-N

Cite this record

CBID:109694 http://www.chembase.cn/molecule-109694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexadecyl 3,4,5-trihydroxybenzoate
IUPAC Traditional name
hexadecyl 3,4,5-trihydroxybenzoate
Synonyms
CETYL GALLATE
CAS Number
5026-65-3
PubChem SID
162095181
PubChem CID
78729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05212240 external link Add to cart Please log in.
Data Source Data ID
PubChem 78729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.109859  H Acceptors
H Donor LogD (pH = 5.5) 7.7236934 
LogD (pH = 7.4) 7.648044  Log P 7.72475 
Molar Refractivity 113.1116 cm3 Polarizability 44.186176 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

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 - 05212240 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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