Monomers
Butanedioic acid, methyl, diisobutyl ester
Identifiers
IUPAC name
bis(2-methylpropyl) (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C13H22O4/c1-9(2)7-16-12(14)6-11(5)13(15)17-8-10(3)4/h6,9-10H,7-8H2,1-5H3/b11-6+
InchI Key
GSWRSQKYPYOMBE-IZZDOVSWSA-N
SMILES
CC(COC(=O)/C=C(/C(=O)OCC(C)C)\C)C
Canonical SMILES
CC(C)COC(=O)C=C(C)C(=O)OCC(C)C
Isomeric SMILES
CC(C)COC(=O)/C=C(\C)/C(=O)OCC(C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C13H22O4
Heavy Atom Count
17
Molecular Weight
242.315
Exact Molecular Weight
242.1518
Valence Electrons
98
Radical Electrons
0
tPSA
52.6
MolLogP
2.3311
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
39 38 0 0 0 0 0 0 0 0999 V2000
4.6034 -0.3536 -1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6100 0.5759 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8430 0.1717 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4965 -0.0282 0.8908 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 -0.9361 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 -1.8512 -0.3986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 -0.9419 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 -0.0409 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 -0.0788 1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5340 0.7762 1.7188 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6407 -1.0386 0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0245 -1.1068 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7266 0.1023 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2249 -0.1666 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4256 0.3563 -1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2695 1.0360 1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0834 0.7235 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 -1.4141 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6559 -0.2794 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4606 -0.1056 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 1.5846 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 0.9180 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3914 -0.7606 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2710 -1.7202 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4644 -1.3198 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3315 -1.9695 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5532 1.0147 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7863 0.7701 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4100 -0.9123 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5457 -0.6334 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1089 -0.2011 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6628 1.4425 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3646 0.1751 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9389 0.5570 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4502 1.6654 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 1.6571 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1919 1.6374 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7305 0.8410 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3649 -0.1459 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
8 16 1 0
2 17 1 0
1 18 1 0
1 19 1 0
1 20 1 0
2 21 1 0
3 22 1 0
3 23 1 0
7 24 1 0
12 25 1 0
12 26 1 0
13 27 1 0
14 28 1 0
14 29 1 0
14 30 1 0
15 31 1 0
15 32 1 0
15 33 1 0
16 34 1 0
16 35 1 0
16 36 1 0
17 37 1 0
17 38 1 0
17 39 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers