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
4.6189 1.1867 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 -0.2770 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7873 -0.6472 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 -0.4314 0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7827 -1.0733 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4652 -1.9085 -1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3997 -0.9000 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3746 -0.0696 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 0.0669 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2454 -0.5905 -1.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5741 0.9440 0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9225 1.1639 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7693 -0.0888 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7377 -0.6843 1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1988 0.3312 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1474 0.7242 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1550 -0.5058 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4507 1.8417 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5943 1.4704 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8552 1.3347 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4805 -0.8745 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0811 -0.1534 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9342 -1.7606 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0025 -1.4859 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 1.5468 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3157 1.9362 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4503 -0.8520 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2267 -0.0692 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7923 -0.8144 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3274 -1.7341 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1887 0.8317 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5027 1.0714 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8465 -0.5613 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 1.3574 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 0.0533 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 1.3839 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1704 -1.1970 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6701 -1.0290 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6658 0.4638 0.3590 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