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
4.3158 0.8103 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6267 -0.2972 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1335 0.1813 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7530 0.4404 -0.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 -0.5345 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 -1.6911 -0.3386 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4070 -0.2247 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5166 -1.1050 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9545 -0.7438 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8216 -1.6131 -0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3910 0.5100 -0.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6039 1.1154 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4525 1.2711 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8741 0.0106 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 1.9085 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1714 -2.5012 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1246 -0.4955 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2768 0.6442 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3708 1.7774 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0204 0.7713 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1575 -1.2212 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6935 1.1075 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 -0.5547 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1060 0.7877 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4187 2.1364 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2926 0.6441 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9873 1.9834 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1214 -0.4305 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2604 -0.6914 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8021 0.2906 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0347 1.2952 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5336 1.7523 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6109 2.9554 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4420 -2.5397 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 -2.9647 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0772 -3.1427 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4452 -0.7202 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6067 0.4211 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4000 -1.3433 1.0186 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