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
6.2923 0.8066 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9146 0.1619 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0087 0.8535 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7015 0.4609 -1.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7545 0.4599 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1458 0.8771 0.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3784 0.0106 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 0.0395 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8487 -0.4000 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1973 -0.8121 -0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7932 -0.3968 1.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -0.8207 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8725 -0.0247 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8887 1.4298 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3119 -0.5398 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0886 -1.2687 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8729 0.7495 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8011 0.3442 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1340 1.8863 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6608 0.2689 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0386 1.9553 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4644 0.7852 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 -0.3401 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 0.3937 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6440 -0.6159 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2438 -1.8867 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4871 -0.1852 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4396 1.4827 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 1.8103 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4823 2.0212 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7207 -0.5494 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9657 0.0853 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3419 -1.5641 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9789 -1.6880 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1888 -1.8854 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3591 -1.2231 -1.7326 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