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
6.6090 0.1293 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1743 0.0556 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4440 -1.0865 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1478 -1.3355 -0.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0092 -0.6389 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 0.4423 -0.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6992 -1.0854 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3981 -0.3800 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6530 -0.8969 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6793 -1.9827 1.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8383 -0.2175 0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0739 -0.6781 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1582 0.3171 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3019 0.4934 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4470 -0.2166 1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3537 0.8985 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5497 1.3983 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2754 -0.5365 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5513 -0.2137 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9294 1.1828 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3078 -0.2093 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5384 -0.9883 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0687 -2.0035 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7082 -2.0211 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 -0.6435 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3144 -1.6874 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9603 1.3037 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0284 -0.3916 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3123 0.8534 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6020 1.3262 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3641 -0.0179 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3339 0.2866 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4537 -1.3130 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 0.7772 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 1.6704 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4081 1.3034 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 1.7787 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3746 2.1261 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7298 1.5731 0.7396 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