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
5.0560 -0.0068 -1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0096 0.7257 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4464 -0.2447 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2012 -0.7155 0.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9861 -0.1296 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8480 1.0728 1.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8170 -0.9272 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3529 -0.3661 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5338 -1.1517 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3984 -2.3517 -0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 -0.6109 -0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9334 -1.3524 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1596 -0.4888 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4096 0.0331 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9436 0.7047 -1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2938 2.0141 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1502 -0.6421 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9633 -0.6266 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0183 0.7286 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0911 0.9739 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1332 -1.1603 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4900 0.1789 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9601 -1.9500 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4777 0.6643 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0085 -2.2763 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7743 -1.6241 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0324 -1.0530 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0572 -0.7074 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5221 0.1795 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9388 1.0182 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9265 1.0969 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3875 0.3810 -2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3431 1.4606 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0490 2.7543 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0365 2.4732 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 1.9252 -0.8573 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