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
6.1566 0.3013 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7294 0.1042 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7311 0.5632 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4379 0.3667 0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 0.6987 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 1.1806 2.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 0.5075 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2813 0.0007 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6654 -0.1760 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9452 -0.6534 -2.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7093 0.1849 -0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0436 0.0322 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 0.5261 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5941 -0.3157 1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3510 0.3625 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8023 -0.4047 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5615 -1.3973 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1819 0.4643 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6120 1.1595 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7864 -0.5914 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5637 0.6621 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9182 0.0330 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8901 1.6456 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8586 0.7855 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2469 -1.0460 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2902 0.5313 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6539 1.5766 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4883 -0.3004 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8543 -1.3729 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0397 0.0622 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4647 0.4759 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9300 1.1817 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7737 -0.6195 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 -0.6923 -2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3824 0.5386 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4526 -1.1973 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3400 -1.8624 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8219 -1.5593 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5473 -1.7564 -0.9670 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