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
-6.1247 0.2029 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6370 -0.0769 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 0.3302 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 0.1047 -1.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9022 0.7224 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 1.5146 0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5594 0.3871 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4795 0.9194 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 0.5214 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0178 -0.2863 -1.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9206 1.0709 -0.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2290 0.7814 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6360 -0.6490 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5201 -1.1881 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0928 -0.7419 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 1.8811 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5117 -1.6043 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4943 -0.5331 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1897 1.2370 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6694 0.0598 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0175 0.3928 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5882 1.4037 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8893 -0.2846 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4106 -0.3162 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9044 1.3827 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4334 1.1086 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0808 -1.3188 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6530 -0.7724 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4202 -2.2915 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4150 -0.9616 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6149 -1.5699 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1341 -0.8837 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5780 0.2005 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2646 1.4069 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 2.7383 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2804 2.2868 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1511 -2.0173 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4513 -1.8503 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9090 -1.9766 -0.3656 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