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
4.4093 -1.8248 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8204 -0.4527 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9369 0.1371 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5968 0.2466 0.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 0.7548 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9048 1.1375 2.6906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 0.8702 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 0.5013 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6308 0.6278 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9745 0.2521 -1.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6124 1.1269 0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9486 1.3346 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8961 0.2190 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7027 -0.6453 -1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0620 -0.6369 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7400 -0.0634 -1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7883 0.4855 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0529 -2.4506 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3255 -2.3395 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6681 -1.8454 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8749 -0.4827 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 -0.4858 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 1.1463 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 1.2813 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1992 2.0713 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 1.9714 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9239 0.6855 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 -0.0364 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 -1.4505 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6690 -1.2241 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4410 -1.6262 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1308 -0.7102 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8402 -0.2282 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2442 -0.2644 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4842 0.7418 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2154 -0.9974 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7314 0.3818 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9414 0.2591 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7025 1.5326 -0.7797 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