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
-4.4131 1.7902 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 0.6468 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8693 -0.6130 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 -0.6299 0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5995 -0.0462 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0012 0.6598 -1.4686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1615 -0.2488 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 -0.9756 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7930 -1.1370 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 -1.8276 1.7285 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6585 -0.5139 -0.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0406 -0.6650 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 0.0827 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3006 -0.1318 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5159 1.5577 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5527 -1.6755 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0942 0.3006 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5062 1.5794 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3031 2.4879 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5063 2.4106 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3681 1.0341 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3523 -1.0795 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1724 -1.3342 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5349 0.2416 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2720 -1.7419 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3410 -0.2854 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4984 -0.2906 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8246 0.1115 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6451 0.5775 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5043 -1.1791 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4260 2.1475 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7359 1.8449 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0883 1.8074 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2459 -2.3845 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 -0.8927 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0531 -2.2622 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4020 0.2017 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2131 -0.6749 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6634 1.1075 1.0639 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