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
5.3044 1.4594 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2408 0.8819 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2824 0.1479 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2332 -0.4341 0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0370 -1.4698 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0071 -2.1593 -0.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 -1.7545 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3465 -1.0134 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6680 -1.3692 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8470 -2.3409 -1.6948 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7799 -0.6417 -0.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0886 -0.9020 -1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9868 0.1514 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4959 1.4911 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8908 -0.0405 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2173 0.1402 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8903 0.0866 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0945 1.9206 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7490 2.1870 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6237 0.6109 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7793 1.7877 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8347 -0.6258 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8363 0.9046 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5510 -2.5901 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1047 -0.7633 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4276 -1.9224 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0198 -0.0691 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 2.0423 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3794 2.0577 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 1.4227 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2643 0.7270 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9097 0.0396 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5201 -1.0591 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 0.5853 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4081 0.9532 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1395 -0.1915 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2279 -0.0746 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2554 -0.8714 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7830 0.6957 -1.1371 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