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
6.1564 0.8048 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7967 0.1905 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0474 1.0788 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7740 0.6557 1.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7772 0.4879 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 0.7273 -1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4519 0.0449 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4876 -0.1136 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8091 -0.5610 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0334 -0.7912 1.2532 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7932 -0.7248 -0.8952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1048 -1.1549 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7920 -0.2161 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8537 1.1479 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1889 -0.7661 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 0.1546 -1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9965 -1.2019 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2799 1.7521 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9769 0.1340 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2778 1.0564 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2569 0.1271 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6910 1.1892 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0411 2.1026 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2508 -0.1573 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0034 -2.1811 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6485 -1.2563 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2633 -0.1048 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0865 1.9557 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5925 1.1760 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8403 1.3710 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5727 -0.3805 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8406 -0.6251 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0828 -1.8792 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5101 -0.5066 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 -0.0421 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 1.2206 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9660 -1.3211 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1623 -1.4906 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0150 -1.9027 -0.4853 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