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
5.0117 1.6329 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3900 0.2124 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4197 -0.2644 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1267 -0.1754 0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 -0.5264 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1257 -0.9324 1.8659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6748 -0.4065 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 -0.7214 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 -0.5991 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 -0.1767 -1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9310 -0.9263 0.6114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2016 -0.8379 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 0.5501 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5932 1.5359 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0063 0.4635 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4452 -1.2260 2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1716 -0.6847 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6057 2.1735 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2570 1.6713 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9067 2.2180 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4371 0.1610 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5087 0.3137 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6686 -1.3538 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6145 -0.0459 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9326 -1.1862 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3623 -1.5047 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9282 0.8673 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8295 2.5313 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6362 1.6077 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4464 1.2679 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0980 -0.5257 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2039 1.2589 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7688 0.4554 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4691 -1.4244 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1593 -2.1444 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 -0.4429 2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1413 -1.1574 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4683 -1.5156 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7765 -0.1426 -2.5821 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