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| CAS No.: | 85391-80-6 |
|---|---|
| Name: | dipropyl (Z,Z,Z)-6,6,13,13-tetrabutyl-4,8,11,15-tetraoxo-5,7,12,14-tetraoxa-6,13-distannoctadeca-2,9,16-trienedioate |
| Molecular Structure: | |
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| Formula: | C34H56O12Sn2 |
| Molecular Weight: | 894.22 |
| Synonyms: | Dipropyl (Z,Z,Z)-6,6,13,13-tetrabutyl-4,8,11,15-tetraoxo-5,7,12,14-tetraoxa-6,13-distannoctadeca-2,9,16-trienedioate;4-O-[Dibutyl-[(Z)-4-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl]oxy-4-oxobut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate; |
| EINECS: | 286-835-3 |
| PSA: | 213.12000 |
| LogP: | 1.25460 |
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Specification
The 5,7,12,14-Tetraoxa-6,13-distannaoctadeca-2,9,16-trienedioicacid, 6,6,13,13-tetrabutyl-4,8,11,15-tetraoxo-, dipropyl ester, (Z,Z,Z)- (9CI), with the CAS registry number 85391-80-6, is also known as Dipropyl (Z,Z,Z)-6,6,13,13-tetrabutyl-4,8,11,15-tetraoxo-5,7,12,14-tetraoxa-6,13-distannoctadeca-2,9,16-trienedioate. Its EINECS number is 286-835-3. This chemical's molecular formula is C34H56O12Sn2 and molecular weight is 894.22. What's more, its IUPAC name is 4-O-[dibutyl-[(Z)-4-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl]oxy-4-oxobut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate.
Computational chemistry data of 5,7,12,14-Tetraoxa-6,13-distannaoctadeca-2,9,16-trienedioicacid, 6,6,13,13-tetrabutyl-4,8,11,15-tetraoxo-, dipropyl ester, (Z,Z,Z)- (9CI) are: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 12; (3)Rotatable Bond Count: 32; (4)Exact Mass: 894.18098; (5)MonoIsotopic Mass: 896.18157; (6)Topological Polar Surface Area: 158; (7)Heavy Atom Count: 48; (8)Formal Charge: 0; (9)Complexity: 1000; (10)Defined Atom StereoCenter Count: 0; (11)Undefined Atom StereoCenter Count: 0; (12)Defined Bond StereoCenter Count: 3; (13)Undefined Bond StereoCenter Count: 0; (14)Covalently-Bonded Unit Count: 1.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC[Sn](CCCC)(OC(=O)C=CC(=O)OCCC)OC(=O)C=CC(=O)O[Sn](CCCC)(CCCC)OC(=O)C=CC(=O)OCCC
(2)Isomeric SMILES: CCCC[Sn](OC(=O)/C=C\C(=O)O[Sn](OC(=O)/C=C\C(=O)OCCC)(CCCC)CCCC)(OC(=O)/C=C\C(=O)OCCC)CCCC
(3)InChI: InChI=1S/2C7H10O4.C4H4O4.4C4H9.2Sn/c2*1-2-5-11-7(10)4-3-6(8)9;5-3(6)1-2-4(7)8;4*1-3-4-2;;/h2*3-4H,2,5H2,1H3,(H,8,9);1-2H,(H,5,6)(H,7,8);4*1,3-4H2,2H3;;/q;;;;;;;2*+2/p-4/b2*4-3-;2-1-;;;;;;
(4)InChIKey: XPRFIPGHPXGLGE-IWJHZLJPSA-J