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
5.7520 0.4809 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3541 -0.2346 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9107 -0.6715 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0352 0.4293 0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6379 0.1708 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 -1.0292 0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7539 1.2881 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5275 1.2516 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 0.1188 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 -1.0805 0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8317 0.2986 0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6843 -0.8256 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1126 -0.2754 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2936 0.4536 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0624 -1.4513 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2519 2.5910 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2263 -1.4332 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8811 1.5744 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9641 0.3733 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7269 0.0740 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4775 0.4779 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 -1.3318 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6884 -1.2532 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2280 2.2866 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5324 -1.5506 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 -1.3681 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3278 0.4258 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1926 1.0993 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3975 1.0701 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3742 -0.2935 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5111 -2.4108 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6001 -1.4139 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8006 -1.3726 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5796 3.4080 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 2.5650 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6089 2.6968 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2765 -1.0769 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0588 -2.1988 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9416 -1.8625 1.7003 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