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
-4.4884 1.3147 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6889 0.2825 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9191 -0.9566 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5635 -0.5965 -0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5968 -1.5442 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0220 -2.7094 0.4623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1796 -1.1800 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2394 0.0288 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6954 0.2986 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1337 1.4575 0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5717 -0.6735 0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 -0.6745 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8448 -0.4332 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2787 -0.5421 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7780 0.9418 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6559 1.1383 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1733 -0.0025 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3965 1.9713 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2866 0.7782 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6157 1.9463 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3493 0.6359 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 -1.4175 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9748 -1.7421 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4924 -1.9958 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2413 0.0813 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 -1.6738 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7486 -1.1799 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3315 0.0179 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0132 -0.1304 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4394 -1.6137 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7509 1.7586 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7864 1.1003 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0246 1.0577 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 2.0877 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3460 1.3105 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1872 0.9566 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6698 1.0000 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5773 -0.4865 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3721 -0.6121 -1.6345 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