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
6.1468 0.0545 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6805 -0.2819 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 0.9025 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5707 0.6466 0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7673 1.6362 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 2.7231 0.9212 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 1.4726 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3151 0.3806 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7707 0.3005 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3688 1.2958 1.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4894 -0.8127 0.4133 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 -1.0281 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8112 -0.2671 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8785 1.2024 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1999 -0.8396 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3934 -0.7678 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5240 -1.4654 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3436 0.8001 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7688 -0.8513 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4725 0.5418 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2620 -0.5445 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4016 1.0928 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1318 1.7872 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 2.2997 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1647 -0.9182 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0354 -2.1216 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6693 -0.5025 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8690 1.5169 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 1.6284 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1158 1.7311 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2974 -1.7982 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0000 -0.1438 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1642 -1.0737 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1935 -1.1724 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3228 -1.6291 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 -0.5133 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6280 -2.0465 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4488 -2.0828 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3331 -1.1522 1.2561 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