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
-6.2869 0.5374 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9079 -0.0112 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8437 0.8850 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5477 0.4117 0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 1.1292 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7084 2.2072 -1.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0755 0.7833 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2975 -0.2931 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 -0.6567 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9673 -1.7013 1.2218 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7381 0.1105 0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0519 -0.3148 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0816 0.5903 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9675 0.7387 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4505 -0.0388 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7511 -1.1721 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8391 -1.4121 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0142 -0.2912 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5297 1.3550 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3484 0.8872 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8098 -0.0337 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9698 1.8969 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 0.9957 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 1.3973 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2207 -0.3512 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2044 -1.3281 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1161 1.5946 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5203 -0.0556 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9242 0.7678 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4712 1.6979 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2684 0.6707 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5944 -0.9057 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4150 -0.4661 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 -1.5759 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 -0.5720 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3011 -2.0483 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7840 -1.9261 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 -1.4857 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0224 -2.0168 0.3668 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