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
6.1416 0.7865 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7764 0.1052 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9670 1.0107 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7015 0.6459 1.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7099 0.4065 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 0.5553 -1.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3550 0.0161 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5863 -0.2105 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 -0.6003 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1625 -0.7122 1.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9524 -0.8503 -0.8843 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2580 -1.2137 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1761 -0.2976 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3106 1.0576 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0425 -0.2311 1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2703 -0.0668 -1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1078 -1.1944 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8963 0.0719 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4668 1.3255 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0448 1.5582 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4000 -0.0668 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9388 2.0161 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5556 1.1991 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1532 -0.0815 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 -2.2245 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7145 -1.3686 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2189 -0.7613 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8438 1.7403 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9701 0.9834 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3495 1.4597 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7166 -1.2037 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0800 -0.0901 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3970 0.6174 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0019 1.0195 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 -0.1874 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5172 -0.7509 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4768 -0.9317 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2927 -1.9130 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9950 -1.6187 0.0190 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