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
4.2828 -1.1705 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4705 0.1833 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 1.2181 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 0.8801 0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3955 1.6738 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 2.7033 1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0126 1.4080 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 0.3527 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9932 0.0845 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7683 0.8560 1.3818 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5022 -1.0046 0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7374 -1.5523 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7933 -0.8400 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4034 -0.5399 -2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3209 0.3576 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3377 -0.5843 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9369 0.5774 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2227 -1.7621 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 -1.6847 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 -1.0040 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1535 0.1147 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8886 2.2223 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0488 1.1490 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6509 2.0907 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1387 -1.8929 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5852 -2.5621 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7111 -1.5432 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3259 -0.4873 -2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6944 -1.2615 -2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 0.4786 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3399 0.2633 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7859 1.2846 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4142 0.5376 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 -1.0727 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -0.0630 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2756 -1.4335 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4573 0.1929 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 0.1532 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9923 1.6768 -0.3004 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