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
-5.9995 0.5421 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5587 0.1372 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7179 0.6570 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3564 0.3017 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3783 0.6562 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7412 1.3302 2.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0230 0.2931 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4694 -0.4151 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9053 -0.7278 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 -1.3968 -1.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7880 -0.3323 0.7896 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1309 -0.4521 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0313 0.2431 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7086 1.7291 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0645 -0.3465 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4175 -0.8915 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4856 -1.3857 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6813 0.0485 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1076 1.6408 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3118 0.2316 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1834 0.5556 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8666 1.7481 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0650 0.1991 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7081 0.6236 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4612 -1.5496 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 -0.1125 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0864 0.1154 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 1.9016 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1741 2.1563 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1444 2.1534 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9486 -1.4460 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 0.1192 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0903 -0.1277 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1786 -1.3942 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9292 -0.0095 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2108 -1.5614 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4233 -1.7052 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6055 -1.6972 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4287 -1.8317 -0.4639 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