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
6.3398 -1.5160 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3302 -0.4845 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9377 -0.9884 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 0.0258 -0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6405 -0.1340 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2905 -1.1850 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 0.9079 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4920 0.9436 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4036 -0.0349 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 -1.1459 0.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7949 0.1879 -0.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7284 -0.7537 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1058 -0.1253 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2401 1.1732 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1178 -1.1559 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1853 2.1965 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5700 0.7649 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9558 -2.5083 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4413 -1.5491 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2915 -1.3098 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4543 -0.2809 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7782 -1.1108 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 -1.8975 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2602 1.8297 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -1.7150 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6195 -0.9468 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2791 0.0677 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 1.9112 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2766 1.5250 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0469 1.0947 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7922 -2.1265 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0960 -0.9210 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0957 -1.3181 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 2.8488 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6964 2.6313 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 1.7934 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6841 1.0400 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7768 1.5978 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4882 0.6680 1.0958 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