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
-4.9958 -0.3262 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1909 -0.4573 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0743 0.2119 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8065 -0.3715 -0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6452 0.1244 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 1.0623 1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3349 -0.4089 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 0.0610 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 -0.4795 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 -1.4231 -0.3904 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2282 -0.0351 0.9725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5391 -0.4195 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1680 -0.2797 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1523 1.1805 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7838 -1.2492 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6776 1.1820 1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4855 0.1729 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4747 -1.1812 -2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4747 0.5985 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8987 -0.2813 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2000 -1.5354 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0596 1.3034 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2883 0.1061 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 -1.2260 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5777 -1.5268 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2349 0.0282 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2859 -0.4529 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9270 1.7697 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3657 1.2437 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1751 1.6291 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 -2.2299 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6870 -1.3908 -2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9927 -0.8967 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7133 1.4160 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0812 0.9478 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2849 2.0705 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5691 1.2070 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5464 0.2954 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3636 -0.4396 -0.5145 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