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
4.4097 1.4805 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5151 0.3284 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7708 -0.9043 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4051 -0.9023 0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6146 -0.3134 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1193 0.3323 -1.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 -0.3860 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5331 -1.0208 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9860 -1.0242 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6825 -1.6167 1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 -0.3682 -0.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0081 -0.3200 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6021 0.4098 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0153 1.8273 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1165 0.4741 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2069 -1.7152 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9906 -0.0577 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4731 2.0574 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2168 2.2476 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 1.1380 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1819 0.7070 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 -1.6798 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2072 -1.2946 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 0.1162 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2410 0.2425 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4832 -1.3271 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2701 -0.0456 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 1.7358 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6077 2.3898 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0969 2.2963 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5275 1.4436 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4032 0.1693 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5008 -0.3387 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8089 -0.9728 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5311 -2.1902 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 -2.4944 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5706 0.8658 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3083 -0.8462 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1161 -0.4435 1.8311 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