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
6.0387 -0.5876 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6129 -0.0798 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 -1.2314 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4461 -0.8693 -0.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 -0.4359 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1540 -0.3626 1.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2920 -0.0504 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 0.3642 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8335 0.7588 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4739 1.1412 2.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4334 0.7066 -0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 1.0632 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6737 0.1782 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3929 -1.2613 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1311 0.4777 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5970 1.0868 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2261 -0.9109 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7050 0.2738 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2011 -1.3991 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2843 0.3089 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2466 -1.7175 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7811 -2.0083 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1342 -0.1068 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 0.4091 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9461 0.8946 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 2.1390 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5108 0.2137 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0458 -1.9675 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6105 -1.3302 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3211 -1.5005 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7392 0.1755 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1998 1.5959 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3480 -0.0484 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5298 2.0627 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 1.0923 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7577 0.9255 -1.6273 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