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
-5.7668 0.0817 1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3884 0.4242 1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7657 -0.8623 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -0.7542 0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3835 -0.2620 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6111 0.1000 2.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0614 -0.1561 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2145 -0.5220 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 -0.4038 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8233 -0.7541 -2.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6030 0.1033 -0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9181 0.2258 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7856 0.8063 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1842 0.9498 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7103 -0.0364 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8572 -1.0671 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5885 1.3764 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7128 -0.6364 2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3127 0.9644 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3886 -0.4237 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8471 0.9088 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8444 -1.5889 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4309 -1.2727 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7331 0.2422 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8516 0.9084 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3267 -0.7299 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3770 1.8269 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7847 1.4715 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1710 1.5750 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6084 -0.0631 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6361 0.0683 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6139 -1.1169 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8072 0.2514 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4757 -1.3471 -2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6246 -0.3006 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2416 -2.0118 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0236 0.7887 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5902 1.7702 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3025 2.1714 0.2968 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