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
-4.5777 0.7440 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6546 -0.2500 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8391 0.0479 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4859 0.1482 -0.7328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6251 0.9831 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1082 1.9232 0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1662 0.8676 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4433 -0.0869 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 -0.1326 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 -1.0279 -1.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6184 0.7850 -0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 0.9678 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6502 -0.0598 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6523 -1.4688 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1273 0.3977 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3137 -1.1074 -1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1513 -0.3075 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 1.7907 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4960 0.6181 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7409 0.5966 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 -1.2707 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3340 0.9246 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0557 -0.7936 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 1.5957 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5052 1.1731 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 1.9575 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2240 -0.0601 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7354 -2.0239 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9512 -1.5824 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5075 -1.9900 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1644 1.1776 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7837 -0.4589 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3934 0.8190 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3930 -1.8120 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0283 -1.6663 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 -0.6073 -2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6962 -0.4530 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3305 -1.0718 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3820 0.7135 -0.3771 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