Monomers
Diisobutyl fumarate
Identifiers
IUPAC name
bis(2-methylpropyl) (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3/b6-5+
InchI Key
RSRICHZMFPHXLE-AATRIKPKSA-N
SMILES
CC(COC(=O)/C=C/C(=O)OCC(C)C)C
Canonical SMILES
CC(C)COC(=O)C=CC(=O)OCC(C)C
Isomeric SMILES
CC(C)COC(=O)/C=C/C(=O)OCC(C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C12H20O4
Heavy Atom Count
16
Molecular Weight
228.288
Exact Molecular Weight
228.1362
Valence Electrons
92
Radical Electrons
0
tPSA
52.6
MolLogP
1.941
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
36 35 0 0 0 0 0 0 0 0999 V2000
-5.9147 -0.8818 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4342 -0.6096 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8653 -0.3130 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 -0.0480 -0.8241 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8037 0.2446 -1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4674 0.2590 -3.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3884 0.5229 -1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2705 0.5010 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6962 0.7774 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3489 1.0460 -1.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3436 0.7419 0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7086 0.9919 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5815 0.0263 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3331 -1.3936 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0224 0.3608 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2812 0.5539 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2798 -0.3872 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4565 -0.5354 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1110 -1.9661 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9280 -1.5098 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0276 -1.1921 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4265 0.5521 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1460 0.7523 -2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2790 0.2679 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0060 2.0415 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9467 0.7897 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4583 0.1306 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 -2.0115 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5621 -1.9095 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0292 -1.3365 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2182 1.4328 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6435 -0.2238 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2732 -0.0159 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0069 0.3656 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4565 1.5012 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2415 0.4742 1.8406 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
2 16 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 20 1 0
3 21 1 0
3 22 1 0
7 23 1 0
8 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
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers