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115-83-3 molecular structure
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1,5-diheptadecyl 3,3-bis[2-(heptadecyloxy)-2-oxoethyl]pentanedioate

ChemBase ID: 110980
Molecular Formular: C77H148O8
Molecular Mass: 1201.99422
Monoisotopic Mass: 1201.1174217
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCCCCC)(CC(=O)OCCCCCCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCCCCC)(CC(=O)OCCCCCCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C77H148O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-82-73(78)69-77(70-74(79)83-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-75(80)84-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-76(81)85-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-72H2,1-4H3
InChIKey:
ULNXXIQDXDMEBS-UHFFFAOYSA-N

Cite this record

CBID:110980 http://www.chembase.cn/molecule-110980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-diheptadecyl 3,3-bis[2-(heptadecyloxy)-2-oxoethyl]pentanedioate
IUPAC Traditional name
1,5-diheptadecyl 3,3-bis[2-(heptadecyloxy)-2-oxoethyl]pentanedioate
Synonyms
PENTAERYTHRITOL TETRASTEARATE
CAS Number
115-83-3
EC Number
204-110-1
PubChem SID
162096584
PubChem CID
2735114

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05217303 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735114 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 27.878548  LogD (pH = 7.4) 27.878548 
Log P 27.878548  Molar Refractivity 363.5173 cm3
Polarizability 145.67056 Å3 Polar Surface Area 105.2 Å2
Rotatable Bonds 76  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 - 05217303 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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