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
4.5344 -1.7215 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3809 -0.4124 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1892 0.6607 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0614 0.4304 -1.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7817 0.4386 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 0.6668 0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6057 0.1913 -1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6066 0.1702 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1154 0.3788 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4856 0.6255 1.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 0.2954 0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1137 0.4896 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 0.3256 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9073 -1.0579 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0207 1.3306 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6327 -0.1224 -2.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5924 -0.1350 1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5900 -1.8948 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 -2.5126 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4184 -1.6432 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5355 -0.5323 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1095 0.7547 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 1.6681 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7585 -0.0034 -2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 1.5407 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 -0.2028 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1656 0.5536 2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9666 -1.5721 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3719 -1.6599 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5518 -1.0197 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3967 2.2595 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8709 0.9330 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0918 1.6203 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1768 -0.8452 -2.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9380 0.8243 -2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4466 -0.6566 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5210 -0.4013 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5336 -0.7074 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5374 0.9428 1.6114 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