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
-4.3094 1.5069 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5719 0.0659 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7900 -0.8759 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4095 -0.7367 0.7557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 -0.9130 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3134 -1.2244 -1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2263 -0.7491 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3989 -0.9363 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8401 -0.7933 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3847 -0.9796 -2.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -0.4520 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 -0.3124 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6097 0.0682 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9830 1.3693 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0910 0.2857 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0530 -0.2199 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4830 1.7016 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 2.0487 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2204 2.0064 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3791 -0.1913 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1518 -1.9100 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0644 -0.7372 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 -0.4839 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1506 -1.2080 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1997 0.4806 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4407 -1.2471 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4340 -0.7041 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2945 1.5612 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9001 1.2718 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3572 2.2054 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2632 1.3423 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4115 -0.3152 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6551 0.0249 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2227 -1.3005 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6593 -0.0134 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4389 0.3642 1.0794 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