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
5.9472 1.0914 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4381 1.0375 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8804 -0.0945 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4759 -0.0834 0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 -0.9934 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 -1.8435 1.5237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 -0.9332 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5725 -1.7799 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0356 -1.7341 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8114 -2.5451 1.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6095 -0.7905 0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0041 -0.7203 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2122 0.4327 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6860 1.6839 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6638 0.5710 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0545 -2.8141 2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7924 2.3127 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3441 1.7779 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1649 1.3926 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3187 0.0540 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1797 0.8262 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2539 -1.0386 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1596 -0.0235 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1975 -0.1691 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4308 -1.6363 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5521 -0.4300 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 0.2125 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7591 1.5559 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5858 1.7264 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1981 2.6011 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9159 -0.3320 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2926 0.6330 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7483 1.4439 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9270 -3.4267 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4048 -2.3435 2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 -3.5561 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3510 2.2443 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9614 2.5507 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5251 3.1404 -0.1610 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