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
-4.8614 1.5114 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0441 0.4262 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0072 -0.6628 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7056 -0.1985 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -1.0417 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8892 -2.2658 -0.2996 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2472 -0.5925 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7865 -1.3992 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1551 -0.8745 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1034 -1.6838 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4254 0.4207 0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5855 1.1343 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5574 1.2980 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7426 2.1573 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1164 0.0564 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5708 -2.8374 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4336 -0.1672 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8280 2.0701 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 2.2455 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5750 1.1515 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9188 0.8944 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2070 -1.4458 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1621 -1.1531 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0905 0.4594 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1221 0.7883 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2425 2.1938 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0952 1.9588 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2704 3.1333 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1059 1.6679 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4974 2.2321 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4940 -0.6657 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4138 -0.4139 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9852 0.3860 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0225 -3.3228 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5604 -3.3798 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1140 -3.0393 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4373 -0.9420 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2105 0.5815 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5707 -0.6812 0.8819 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