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
-6.3429 -1.3453 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4048 -0.4319 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9947 -0.7473 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0734 0.0798 0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6915 -0.0225 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3585 -0.8785 -0.7012 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7326 0.7959 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5482 0.8653 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4275 0.0656 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0854 -0.8228 -0.8855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8180 0.2765 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7274 -0.4700 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1189 0.0526 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3923 -0.1465 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1891 -0.6533 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 1.9086 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7074 1.0056 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4013 -1.0565 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2344 -2.3599 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0691 -1.4365 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5628 -0.6605 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9502 -0.6320 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8267 -1.8235 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1976 1.5266 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7043 -1.5412 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5887 -0.2659 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2023 1.1412 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4206 -0.2250 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9818 0.7491 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0415 -1.0157 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1635 -0.3586 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0831 -0.2866 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0253 -1.7564 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 2.2797 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 1.4108 2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 2.7541 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0098 1.0420 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5146 1.3419 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8020 1.6410 -0.1282 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