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
-6.5354 0.0239 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2961 -0.0580 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1110 -0.2044 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8943 -0.2911 -0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7047 -0.4304 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8022 -0.4692 1.8134 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 -0.5244 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 -0.6550 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9511 -0.7460 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9749 -0.7011 -1.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1586 -0.8848 0.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 -0.9776 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7506 0.2244 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7670 1.4425 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1370 -0.0172 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 -0.7121 2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2159 1.2070 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2479 0.4160 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9476 -0.9783 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2546 0.7435 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3451 -0.9399 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2450 -1.0447 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 0.7139 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4278 -0.4822 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 -1.9290 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1750 -1.0282 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0665 0.3566 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 1.4162 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7301 1.5562 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 2.3717 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7877 -0.5576 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5718 0.9553 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9970 -0.6247 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7652 -0.7732 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1347 -1.5852 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 0.2167 2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5369 1.9293 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8768 0.9741 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2400 1.6506 -1.2842 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