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115-72-0 molecular structure
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2-methyl 1,2,3-tris(prop-2-en-1-yl) propane-1,2,2,3-tetracarboxylate

ChemBase ID: 108189
Molecular Formular: C17H22O8
Molecular Mass: 354.35178
Monoisotopic Mass: 354.13146766
SMILES and InChIs

SMILES:
COC(=O)C(CC(=O)OCC=C)(CC(=O)OCC=C)C(=O)OCC=C
Canonical SMILES:
C=CCOC(=O)C(C(=O)OC)(CC(=O)OCC=C)CC(=O)OCC=C
InChI:
InChI=1S/C17H22O8/c1-5-8-23-13(18)11-17(15(20)22-4,16(21)25-10-7-3)12-14(19)24-9-6-2/h5-7H,1-3,8-12H2,4H3
InChIKey:
FBUPIVGABKFWHQ-UHFFFAOYSA-N

Cite this record

CBID:108189 http://www.chembase.cn/molecule-108189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl 1,2,3-tris(prop-2-en-1-yl) propane-1,2,2,3-tetracarboxylate
IUPAC Traditional name
2-methyl 1,2,3-tris(prop-2-en-1-yl) propane-1,2,2,3-tetracarboxylate
Synonyms
ACETYL TRIALLYL CITRATE
CAS Number
115-72-0
PubChem SID
162090139
PubChem CID
135967

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05206397 external link Add to cart Please log in.
Data Source Data ID
PubChem 135967 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.68593  H Acceptors
H Donor LogD (pH = 5.5) 2.0271962 
LogD (pH = 7.4) 2.0271962  Log P 1.7938628 
Molar Refractivity 87.1606 cm3 Polarizability 34.503677 Å3
Polar Surface Area 105.2 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five true 

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 - 05206397 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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