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
4.0655 -0.1611 1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6818 0.0446 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8766 1.1164 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5431 0.6470 -0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5565 1.4140 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9222 2.5316 -1.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1968 0.9092 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0989 -0.2609 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4556 -0.7800 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7292 -1.9305 -0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4043 -0.0178 -1.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7268 -0.2134 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5948 -0.1886 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4085 1.1735 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4055 -1.3143 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6229 -1.1987 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 -0.7523 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7697 0.8234 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 -0.7227 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7245 0.4054 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3182 1.2465 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9412 2.0468 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 1.5618 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6484 -0.8570 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0603 0.5708 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 -1.2256 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6787 -0.1696 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0338 1.9324 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7209 1.0567 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3687 1.5204 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3090 -2.2646 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3736 -1.3984 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6476 -1.1626 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4695 -1.8697 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6311 -1.6746 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6414 -0.8383 -1.3626 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