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
5.8306 -0.9758 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4035 -0.8113 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 0.1448 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3821 0.3802 -0.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 -0.5427 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 -1.7385 -0.9351 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0371 -0.1374 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 1.1007 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 1.4457 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9470 2.6287 0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6080 0.4671 0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9674 0.7091 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6623 -0.6483 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1177 -0.5492 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4109 -1.2212 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7442 2.1909 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4281 -0.2707 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3038 0.0268 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4798 -1.4296 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8978 -1.5500 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9313 -1.8100 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 -0.2494 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2652 1.1067 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7279 -0.8979 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0945 1.2052 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3885 1.3029 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1787 -1.2610 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7609 -0.7508 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2988 0.4789 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4113 -1.2795 1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3643 -1.2381 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6431 -0.6617 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0163 -2.2480 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5420 2.0477 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1069 2.2823 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2643 3.1677 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5667 0.8326 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2596 -0.7801 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 -0.4670 1.7936 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