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
6.3892 0.1976 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0422 0.5500 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0291 -0.5497 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8110 -0.1351 -0.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6607 -0.8842 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 -1.9964 -1.1027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 -0.4319 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6434 -1.1990 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8627 -0.7384 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8900 0.3628 1.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0480 -1.4644 0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2276 -1.0244 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 0.2621 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0374 0.0544 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1025 0.5193 1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1439 0.7783 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0058 1.1045 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1807 -0.1757 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8827 -0.6095 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6617 1.4503 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8531 -0.6338 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3695 -1.5358 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4398 0.5324 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5839 -2.1632 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1750 -0.9688 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0091 -1.8101 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1385 1.1334 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5753 -0.9122 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6338 0.9153 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0798 -0.0641 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5881 -0.4385 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7848 1.1107 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8743 1.0442 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 -0.1568 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1330 1.1882 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3822 1.5357 0.9039 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