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
6.1182 0.0284 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6195 0.2473 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9254 -0.9454 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5188 -0.8285 -0.6458 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7991 -0.7133 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3933 -0.7072 1.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3348 -0.5929 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3348 -0.4835 1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7731 -0.3677 1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 -0.2629 2.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5026 -0.3677 0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 -0.2498 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6060 -0.2561 -0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1041 -0.1197 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2389 0.8687 -1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2019 1.4786 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6127 1.0253 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4854 -0.6479 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4143 -0.3810 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 0.3443 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2199 -0.9985 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2834 -1.8506 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1996 -0.5958 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 -0.4805 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2524 -1.1227 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1099 0.7127 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4838 -1.2090 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3831 -1.0546 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3016 0.7129 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6978 -0.0430 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3932 0.6470 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1265 1.0663 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0607 1.8202 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 2.3429 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9550 1.6484 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2256 1.3351 -1.3561 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