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
6.2601 0.5981 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8772 0.0866 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3311 -0.6905 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0736 -1.2484 -0.9324 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9732 -0.4440 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1872 0.7934 -0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6376 -0.9834 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3903 -0.1989 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7253 -0.7877 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8615 -2.0331 -0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8378 -0.0265 0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0825 -0.6526 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1245 0.4156 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4488 -0.2921 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1656 1.3825 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2561 1.2781 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0570 -0.7818 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8864 -0.2260 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7512 1.1391 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1408 1.3435 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3122 0.9681 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0548 -1.5374 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4153 -0.0522 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4958 -2.0394 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1085 -1.3703 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4120 -1.2074 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8520 0.9121 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0638 0.2816 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9924 -0.3320 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2640 -1.2982 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0646 2.0190 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0657 0.8274 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2890 2.0587 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2441 1.7426 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4214 1.6087 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0910 1.6864 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0588 -0.8948 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4948 -1.7565 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7291 -0.2881 1.9832 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