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
-5.8980 -0.9909 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5232 -0.8930 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7261 0.0888 0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 0.3953 0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8578 0.9695 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5721 1.3655 -1.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 1.1752 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4581 0.8070 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8744 1.0436 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3173 1.6002 -1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7775 0.6586 1.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 0.8283 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6908 0.0636 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3200 -1.4017 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2139 0.1951 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0151 0.1553 1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8076 -0.4559 -1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7864 -1.6754 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5817 -1.4378 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1686 0.0431 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1310 -1.9367 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7555 -0.1944 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3356 1.0602 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 1.6536 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3970 1.9117 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5990 0.3929 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2864 0.4274 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9285 -1.8577 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 -1.4882 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2025 -1.9257 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 0.0173 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5361 1.1921 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6334 -0.5390 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8226 -0.1199 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7462 0.8102 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5808 -0.7765 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7601 -1.0014 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0719 -0.7654 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1220 0.6051 -1.3267 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