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PSS-(1-Propylmethacrylate)-Heptaisobutyl substituted , CAS No.307531-94-8
Basic Description
Synonyms
(3-Methacryloxypropyl)heptaisobutyl-T8-silsesquioxane | METHACRYLOXYPROPYLHEPTAISOBUTYL-T8-SILSESQUIOXANE | MFCD02683452 | DTXSID90391191 | PSS-(1-Propylmethacrylate)-Heptaisobutyl substituted | 3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,1
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Carboxylic acid derivatives
Intermediate Tree Nodes
Carboxylic acid esters - Alpha,beta-unsaturated carboxylic esters
Direct Parent
Enoate esters
Alternative Parents
Oxacyclic compounds Organoheterosilanes Organic metalloid salts Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Enoate ester - Organoheterosilane - Oxacycle - Organic metalloid salt - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosilicon compound - Organooxygen compound - Organic metalloid moeity - Carbonyl group - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylprop-2-enoate
INCHI
InChI=1S/C35H74O14Si8/c1-27(2)20-51-38-50(19-17-18-37-35(36)34(15)16)39-52(21-28(3)4)43-54(41-51,23-30(7)8)47-57(26-33(13)14)48-55(42-51,24-31(9)10)44-53(40-50,22-29(5)6)46-56(45-52,49-57)25-32(11)12/h27-33H,15,17-26H2,1-14,16H3
InChIKey
CVYLJMBNVJQTGW-UHFFFAOYSA-N
Smiles
CC(C)C[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]5(O[Si](O2)(O[Si](O3)(O[Si](O4)(O5)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CCCOC(=O)C(=C)C
Isomeric SMILES
CC(C)C[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]5(O[Si](O2)(O[Si](O3)(O[Si](O4)(O5)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CCCOC(=O)C(=C)C
PubChem CID
3298366
Molecular Weight
943.643
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
943.600 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
14
Rotatable Bond Count
20
Exact Mass
942.323 Da
Monoisotopic Mass
942.323 Da
Topological Polar Surface Area
137.000 Ų
Heavy Atom Count
57
Formal Charge
0
Complexity
1280.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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