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
-6.1958 -0.7281 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7832 -0.1057 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7569 -1.1594 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4653 -0.7810 -0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -0.3622 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1680 -0.2647 1.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 -0.0204 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 0.3869 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8601 0.7263 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6319 1.1216 1.6044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4146 0.6325 -0.5386 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7064 0.9263 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7990 0.1578 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1082 0.7079 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7912 -1.3115 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0038 0.5361 2.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8824 0.5139 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8886 0.1131 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1943 -1.1022 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3036 -1.4968 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 0.7050 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8743 -1.6258 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0337 -2.0413 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1038 -0.1071 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8135 0.7784 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8966 2.0064 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8995 0.3231 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9641 0.4752 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2745 0.3208 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0189 1.8287 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 -1.7135 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3621 -1.8613 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3588 -1.4764 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2791 -0.4488 2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8297 0.9027 3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8022 1.2834 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7813 -0.1966 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8952 1.0353 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1391 1.3212 0.7570 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