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
-4.9612 0.3953 -1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9281 0.0679 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2245 -1.2544 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9067 -1.2620 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8949 -0.4395 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1630 0.4079 1.2788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 -0.4934 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4365 0.2755 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7880 0.1202 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 -0.7519 -1.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8300 0.8911 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1397 0.9507 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0795 -0.1532 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4580 0.3415 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8092 -1.3775 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 1.3049 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3554 -0.0741 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9733 0.1760 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7286 -0.2265 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1592 1.4707 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4086 0.8336 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3533 -1.5988 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7865 -2.0106 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3504 -1.2516 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5551 1.8981 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2385 1.2653 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1937 -0.4068 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1239 -0.5263 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2377 0.8730 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8884 1.0676 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4707 -1.1626 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0991 -2.0164 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7925 -1.9316 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5292 2.0261 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1140 0.8895 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1881 1.9097 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0590 -0.1299 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6180 0.8526 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5005 -0.9502 1.3378 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