Monomers
bis(2-methylpropyl) (Z)-2-methylbut-2-enedioate
Identifiers
IUPAC name
bis(2-methylpropyl) (Z)-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-WDZFZDKYSA-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
-4.2581 -1.5759 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6303 -0.4419 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8730 0.8140 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 0.7011 0.3945 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7219 1.8402 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 2.9184 -0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 1.8143 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4096 0.7525 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8551 0.8095 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4594 1.8950 0.5303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 -0.2911 1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0111 -0.3188 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6783 0.0396 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1853 -0.0089 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2678 -0.9258 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 -0.5344 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1085 -0.1432 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3874 -1.3492 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0252 -2.5168 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0907 -1.8617 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5036 -0.7904 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0927 1.1801 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2279 1.5811 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2878 2.7352 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3249 -1.3666 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3813 0.3430 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4275 1.0581 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4229 0.5807 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5575 -1.0315 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6975 0.4937 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9528 -1.8633 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1085 -1.1133 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 -0.5496 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9894 -0.4410 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8484 -0.9197 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4756 -1.3486 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6563 -1.0383 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5938 0.2435 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2313 0.6298 -0.5396 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