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
5.1010 1.0037 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8338 0.1956 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6546 0.5696 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3979 0.5266 -0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8021 1.2351 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4504 2.1442 0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4271 1.0079 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 0.0763 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7166 -0.1432 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1347 0.5947 1.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5502 -1.0816 0.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8418 -1.4329 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9295 -0.4496 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0508 0.0479 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0188 0.6380 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 -0.7851 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8524 -1.3074 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 0.7313 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0784 2.0791 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1881 0.8468 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7360 0.3417 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8442 1.6008 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6141 -0.0706 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0393 1.6266 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9666 -1.8014 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0562 -2.3845 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9012 -1.0570 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 -0.5982 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1022 0.1259 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6619 1.1008 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5490 1.6013 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1078 0.9475 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7136 0.2893 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 -1.5358 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 -1.3687 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4725 -0.2292 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3705 -1.8749 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7878 -1.6812 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3637 -1.5295 0.7940 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