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
-3.9993 1.7682 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6099 0.5181 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9796 -0.7014 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5815 -0.7548 -0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9948 -0.8019 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7348 -0.7978 1.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5550 -0.8561 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2922 -0.8640 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 -0.9199 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1931 -0.9611 1.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6421 -0.9297 -0.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0308 -0.9817 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5965 0.1772 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1127 -0.0474 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 1.4846 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1795 -0.8173 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0939 0.4668 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6660 2.2441 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9969 1.5067 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7975 2.4715 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5488 0.5086 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1629 -0.6204 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5038 -1.5842 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1491 -0.8916 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4898 -0.9454 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3855 -1.9223 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2511 0.2026 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3395 -1.1245 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5301 0.5123 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5773 0.2966 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0768 1.4880 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7299 2.2952 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3683 1.6225 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6879 -0.8965 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8454 -1.6671 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6695 0.1673 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2502 0.4670 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5916 1.3635 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5198 -0.4757 0.1609 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