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
-5.8622 -0.6365 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3223 0.7588 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8492 0.8221 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1097 0.1400 0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7106 0.0867 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1963 0.6666 1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9288 -0.5934 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3548 -0.7355 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4133 -0.2663 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2145 0.3994 1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7369 -0.5553 -0.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7678 -0.0716 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1221 -0.4654 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3690 0.1013 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1462 0.1585 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8310 -1.5375 -2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7318 1.5520 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0494 -1.3909 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6650 -0.8131 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2812 -0.9241 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8172 1.2789 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6358 0.3071 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5302 1.8777 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5325 -1.0689 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6885 1.0165 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5832 -0.4497 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2707 -1.5687 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 1.1630 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4402 0.1425 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1511 -0.5239 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1020 1.2649 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8774 -0.1018 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1755 -0.1379 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1406 -2.5389 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0508 -1.5952 -2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7160 -0.9861 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6878 2.6446 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1449 1.2537 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8124 1.3264 -0.4837 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