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
-4.4322 -1.4263 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6376 0.0528 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6663 0.8853 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 0.5983 -0.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8047 0.7675 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5673 1.2179 1.9852 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 0.4420 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 -0.0217 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 -0.3323 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 -0.1595 1.8241 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5474 -0.8179 -0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 -1.1579 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6644 0.0566 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5091 1.1114 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1373 -0.2920 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1866 -0.2282 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0453 0.4795 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3338 -1.5863 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8267 -1.7448 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8346 -1.9762 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5310 0.2156 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 1.9644 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8124 0.6053 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0155 0.5818 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2371 -1.5650 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 -1.9616 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3235 0.4719 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0298 2.0522 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4144 1.2934 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8968 0.7416 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6695 -0.3346 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5826 0.4802 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1879 -1.2480 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6759 -0.6366 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 0.7167 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9463 -1.0224 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7790 -0.3412 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0566 0.8304 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3773 1.2880 0.6314 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