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
4.7266 -0.0193 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7806 -0.2690 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7944 0.5715 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4591 0.3283 0.8371 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 -0.8958 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 -1.8522 1.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4642 -1.1364 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3216 -0.2189 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6960 -0.5612 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1340 -1.7322 -0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5407 0.3703 -0.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8486 0.3081 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9364 0.0820 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2977 0.0738 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8740 -1.1127 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1653 1.1591 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1730 0.1507 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5693 -0.5875 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 -0.4137 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8194 1.0370 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6722 -1.3454 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9773 0.4352 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0095 1.6367 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0687 -2.1584 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8904 -0.5680 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1197 1.2226 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 0.9742 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4923 -0.9852 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0915 0.4596 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1833 0.6930 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1233 -0.9638 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7447 -2.0439 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8655 -1.2087 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5902 1.8449 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0619 1.2328 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 1.6135 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4130 -0.3285 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9399 -0.0430 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1247 1.2359 1.1301 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