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6865-33-4 molecular structure
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calcium bis(12-hydroxyoctadec-9-enoate)

ChemBase ID: 108249
Molecular Formular: C36H66CaO6
Molecular Mass: 634.98364
Monoisotopic Mass: 634.44853081
SMILES and InChIs

SMILES:
[Ca+2].CCCCCCC(O)C/C=C/CCCCCCCC(=O)[O-].CCCCCCC(O)C/C=C/CCCCCCCC(=O)[O-]
Canonical SMILES:
CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])O.CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])O.[Ca+2]
InChI:
InChI=1S/2C18H34O3.Ca/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2
InChIKey:
PIBVKAIHEACFIN-UHFFFAOYSA-L

Cite this record

CBID:108249 http://www.chembase.cn/molecule-108249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium bis(12-hydroxyoctadec-9-enoate)
IUPAC Traditional name
calcium(2+) bis(12-hydroxyoctadec-9-enoate)
Synonyms
CALCIUM RICINOLEATE
CAS Number
6865-33-4
PubChem SID
162093947
PubChem CID
9917316

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05206686 external link Add to cart Please log in.
Data Source Data ID
PubChem 9917316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9881673  H Acceptors
H Donor LogD (pH = 5.5) 4.7691464 
LogD (pH = 7.4) 3.01549  Log P 5.39708 
Molar Refractivity 99.9088 cm3 Polarizability 34.66054 Å3
Polar Surface Area 60.36 Å2 Rotatable Bonds 30 
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 - 05206686 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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