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
4.8669 0.1789 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0422 0.9268 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0561 0.5901 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7266 0.7892 -1.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7653 0.2883 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 -0.6003 0.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3580 0.7401 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5104 0.1987 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 0.6784 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2424 1.5640 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8351 0.1147 1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1881 0.4798 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8578 0.2200 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3181 0.6433 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8524 -1.2343 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1372 -0.8599 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4277 0.4910 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1301 0.6183 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8323 0.2195 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 -0.8886 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1459 2.0289 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 -0.4572 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 1.1975 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0670 1.4889 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2074 1.5854 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6860 -0.0782 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3726 0.7687 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9452 -0.2500 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6063 1.1082 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4324 1.3320 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9279 -1.5476 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0289 -1.8275 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7217 -1.4335 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0649 -1.1284 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 -1.8002 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5661 -0.4826 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4477 -0.6086 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4986 0.6925 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2300 0.9244 -0.3113 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