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
6.4385 -0.1980 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0685 -0.5836 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9980 0.4014 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7578 -0.0897 -0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 0.5694 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6205 1.6086 0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3081 0.0735 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8056 0.7176 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0770 0.1906 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0605 -0.8505 -1.5609 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2305 0.8456 -0.6261 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5344 0.6010 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 -0.5651 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5373 -1.8923 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0004 -0.3110 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8649 1.9571 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9724 -0.5757 -1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5910 0.8813 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7160 -0.6702 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1663 -0.5489 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8305 -1.5892 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9916 0.4566 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1505 1.3915 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2918 -0.8176 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1173 1.5354 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6709 0.5471 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2606 -0.6285 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3292 -2.1433 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2945 -2.6697 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6614 -2.1012 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8741 0.7723 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0951 -0.8293 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8972 -0.6644 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5197 1.8303 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 2.3292 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2944 2.7920 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8983 -0.6182 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3962 0.3434 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4501 -1.4974 -2.1966 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