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
-4.7282 -0.6115 -1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9275 -0.8083 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8313 -1.6904 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5533 -1.2671 0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7987 -0.2423 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3163 0.5579 1.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3907 -0.0423 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 0.9468 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7131 1.0507 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4343 1.9795 0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 0.1575 -0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5815 0.2412 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6348 0.1620 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 -1.1229 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9895 0.1910 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1511 1.9427 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1331 0.4455 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4619 -1.6274 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6592 -0.3020 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8943 0.0911 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8960 -1.4464 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9965 -1.9201 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9235 -2.6938 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0050 -0.7798 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7703 1.1416 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7434 -0.6290 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6447 1.0579 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5739 -1.3674 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8601 -1.0811 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1998 -1.9264 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7552 -0.1039 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9687 -0.4862 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1224 1.2575 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4578 1.4116 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0581 2.4909 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6470 2.6849 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5185 1.2538 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9214 0.3047 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2219 0.7793 0.4791 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