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
-2.5960 3.2610 3.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3794 2.0798 2.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5044 1.0050 1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 1.5560 0.8605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8518 0.7837 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 -0.3896 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1521 1.4151 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7171 0.8641 -1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2137 -0.4887 -1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -0.7737 -2.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8518 -1.5031 -0.9375 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3469 -2.8106 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8556 -2.8762 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2641 -2.3080 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 -4.3497 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2985 1.7982 -2.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3287 2.5529 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5849 2.9664 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4328 4.0046 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1242 3.7861 3.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0103 1.6467 3.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1570 0.1618 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8417 0.6236 2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 2.4869 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0498 -3.3908 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 -3.3490 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4127 -2.3487 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9669 -1.4459 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3501 -1.8963 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -3.0367 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3205 -4.4063 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7400 -4.6941 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8796 -4.9489 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3306 1.4933 -3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 2.8357 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6493 1.6803 -3.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8082 3.2416 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 3.1301 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7046 1.6433 0.8747 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