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
-4.7525 -1.5262 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8836 -0.0723 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9220 0.5138 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5871 0.5076 0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6767 -0.4971 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0990 -1.6706 0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2539 -0.2482 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 0.9603 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6315 1.1672 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0449 2.3399 -0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5495 0.1479 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9241 0.3690 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6991 -0.9156 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1485 -0.6040 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 -1.7026 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7062 2.1320 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0088 0.7559 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9985 -1.7702 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 -2.1626 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7202 -1.9125 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9107 0.0469 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1892 0.0575 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2055 1.6082 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3982 -1.0885 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3083 1.0324 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9965 0.8727 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3052 -1.5474 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6411 -1.4789 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7026 -0.3048 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2050 0.2554 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8178 -0.9947 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5148 -2.3951 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 -2.2761 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 3.0643 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4746 2.1168 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1256 2.2457 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0235 1.2458 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7258 1.5931 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3816 0.1350 -2.1046 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