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
-5.9391 0.9793 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 0.5937 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2275 -0.7361 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0586 -1.2570 -0.5125 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 -0.5817 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 0.5084 -1.2201 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6719 -1.1555 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4964 -0.5542 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 -1.2260 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5133 -2.3171 1.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 -0.6632 0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 -1.3140 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2726 -0.4780 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5209 -0.3109 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0322 0.8814 1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6353 0.7324 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9528 0.4213 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4895 0.0393 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5013 1.6956 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6112 1.4243 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9474 1.4125 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2019 -0.6804 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0533 -1.4568 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7731 -2.1276 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1459 -2.2893 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8515 -1.5177 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1069 -0.9823 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5963 -0.4003 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9954 -1.1081 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 0.6498 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1816 1.3742 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8372 0.7811 2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 1.5368 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0058 1.4925 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 0.7251 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6973 1.1108 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8805 -0.1406 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0694 1.4122 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0931 -0.1002 1.4363 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