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
4.8371 0.7863 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8112 -0.3119 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7522 -0.2738 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4333 -0.3198 0.6498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6203 0.4972 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0942 1.5647 -0.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 0.2078 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 -0.8970 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7804 -1.1333 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2682 -2.2122 0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 -0.2130 -0.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8698 -0.4365 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7088 -0.5347 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1793 -0.7761 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6856 0.7554 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1631 -0.2394 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1633 0.5995 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8630 0.8390 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7496 1.7909 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8249 -1.3069 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9978 0.5976 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 -1.1547 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3989 0.9040 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2287 -1.6274 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2567 0.3985 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9058 -1.3806 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3324 -1.3204 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8099 -0.3693 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 -1.8461 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4078 -0.2155 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1965 1.5597 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3272 0.5731 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6715 1.0459 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0505 -0.6200 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9098 -0.8691 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4782 0.8241 0.8080 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