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
-5.3160 2.3065 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 1.3177 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0099 0.3144 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1295 -0.6991 -0.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7708 -0.6079 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2249 0.5088 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0576 -1.8271 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 -1.9502 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2687 -0.9659 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1117 0.2541 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 -1.3379 0.7309 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -0.4324 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 0.2530 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0648 1.2097 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 -0.7819 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6926 -3.3794 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1680 2.1116 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9150 1.7698 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0119 2.6099 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7973 3.1448 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8055 0.8048 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 0.8123 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0023 -0.1709 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6503 -2.7693 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5897 -1.0097 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 0.3675 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0014 0.8109 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 2.2032 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5798 1.2738 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7102 0.8365 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8665 -0.3050 -2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 -1.0132 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6121 -1.7038 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1429 -3.9007 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9040 -3.8865 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5505 -3.3120 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 1.5329 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5727 2.6964 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6937 2.9143 1.7677 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