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
4.1792 1.4236 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9187 0.1580 -0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2068 -0.9915 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0974 -1.5158 -0.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 -1.0107 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6185 0.1272 -0.9527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8242 -1.7700 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3852 -1.4405 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 -0.2309 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6296 0.7661 -0.4296 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4193 -0.0748 0.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 1.1161 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5348 1.0742 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1829 2.4167 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3383 -0.0034 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2018 -2.5006 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4959 -0.2696 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5340 1.4618 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9597 2.2533 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 1.7327 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8030 0.3688 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9695 -0.7444 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9834 -1.8261 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1437 -2.7903 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5778 2.0170 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1924 1.1865 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6127 0.8957 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0347 3.0887 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7503 2.8037 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2603 2.2288 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7296 0.4311 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2157 -0.3144 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7012 -0.8995 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 -3.1419 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9016 -1.9701 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 -3.0608 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2692 0.4782 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9057 -1.2992 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7080 -0.1738 1.3629 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