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
4.6821 -0.3604 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7192 -0.5526 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6779 0.2812 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3711 -0.0058 0.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7315 -1.2079 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3861 -2.1620 1.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3545 -1.3783 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3563 -0.4049 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 -0.6166 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2894 -1.7352 -0.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4790 0.4059 -1.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7900 0.1870 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7431 -0.2455 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1099 -0.4267 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9148 0.8711 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2619 0.9485 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0753 -0.0738 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6293 0.0464 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5109 -1.3587 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8859 0.3551 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6497 -1.6311 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 0.1997 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8937 1.3459 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1322 -2.3525 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2087 1.0971 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7518 -0.5813 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4673 -1.1410 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7428 -1.1392 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9153 -0.8239 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5488 0.5870 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3173 0.4588 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5530 1.6707 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9063 1.3150 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4921 1.3702 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4779 1.6505 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1068 0.9100 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4316 0.7984 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9533 0.2569 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7796 -0.9211 1.0334 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