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
-4.0475 -1.2733 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2248 -0.5316 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7076 0.8978 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 0.8417 0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5804 1.9758 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1166 3.0981 0.2312 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 1.8863 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3799 0.7052 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8239 0.6800 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4333 1.7595 -0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5018 -0.4721 -0.8761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7881 -0.8203 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7999 -0.4621 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3913 -1.1546 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0968 0.9837 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 -0.5727 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7026 -0.4268 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1760 -1.9582 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9149 -0.5074 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9389 -1.8944 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7324 -1.0552 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3147 1.3607 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8418 1.3892 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3939 2.7923 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7878 -1.9623 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 -0.4146 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8171 -0.9245 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 -1.9247 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2707 -1.5927 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9043 -0.3654 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1720 1.1014 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4398 1.4204 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0519 1.4896 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6841 -0.6873 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1470 -0.7438 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3806 -1.4111 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1222 0.3393 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2253 -1.3914 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8170 -0.1746 2.1554 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