Monomers
Butanedioic acid, methyl, diisobutyl ester
Identifiers
IUPAC name
bis(2-methylpropyl) (E)-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-IZZDOVSWSA-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
6.0209 -0.1570 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5836 0.3379 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7523 -0.8062 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4380 -0.6362 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 0.0392 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4571 0.6659 1.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3092 0.0809 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4969 -0.5356 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 -0.4496 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3975 0.2370 1.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 -1.0707 -0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2164 -0.9899 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6718 0.4313 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1861 0.4997 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 0.9327 -1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0547 -1.3233 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7366 1.4831 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5533 0.5541 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5505 -0.3247 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9350 -1.1194 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2533 0.7695 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7850 -1.5513 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3415 -1.3629 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 0.6539 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4267 -1.3087 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7502 -1.6593 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2460 1.1081 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5618 1.3332 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4099 0.7215 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6174 -0.4687 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3080 1.4640 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1727 0.0740 -2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0720 1.6465 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6884 -0.7301 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7373 -1.8652 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6915 -2.1291 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 2.1789 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0169 1.1517 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6346 2.1248 0.0216 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