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
4.2820 1.4830 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6347 0.3715 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3312 -0.9298 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9634 -0.9662 0.7509 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9443 -0.9075 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2355 -0.8183 -1.3873 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 -0.9459 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4098 -0.8873 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8045 -0.9272 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 -1.0176 0.9457 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 -0.8716 -1.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1749 -0.9122 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5963 0.1845 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0682 -0.0699 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 1.5509 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1033 0.4536 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2797 1.2480 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2538 2.4647 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0025 1.5132 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0695 0.5536 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 -1.8061 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8760 -1.0251 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2615 -1.0215 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 -0.8107 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4332 -1.8813 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8494 -0.9164 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0550 0.2245 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4727 0.8246 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1547 -0.9503 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6362 -0.3056 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5245 2.0224 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3047 2.1782 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7249 1.5283 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7245 -0.2292 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4873 1.4923 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2219 0.1064 -1.7052 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