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
-4.5028 -1.9694 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8023 -1.0201 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6972 -0.6343 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5944 -0.0010 1.5527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6192 -0.4330 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 -1.6079 0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 0.4645 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4164 0.0843 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 1.0485 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5129 2.2006 -0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4831 0.6381 -1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 1.3936 -2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4238 1.8428 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6025 2.6665 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9695 0.5888 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4493 -1.2742 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8846 -1.7102 1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5025 -2.3650 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 -1.4947 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0018 -2.8926 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2421 -0.0572 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 0.0798 2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4325 -1.5047 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5242 1.4839 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1780 0.7496 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2536 2.2805 -2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 2.4454 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2879 3.7220 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4304 2.6465 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9492 2.2152 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3777 -0.3168 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9878 0.7118 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9946 0.4260 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4925 -2.0157 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3531 -1.3791 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4757 -1.4131 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5078 -2.7420 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9455 -1.1395 2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8505 -1.7178 1.4237 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