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
-3.8171 -2.9645 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7342 -1.8196 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2382 -0.7060 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1194 -0.0442 -1.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8084 -0.3426 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 -1.4796 -1.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 0.6418 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 0.3364 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3503 1.3374 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 2.4900 0.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6942 1.0417 0.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5616 2.0497 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9951 1.5631 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0807 0.3789 1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8695 2.6973 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0615 -2.2874 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3104 -3.2985 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 -2.7618 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3942 -3.8603 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9565 -1.4104 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0502 0.0943 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0412 -1.1327 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1977 1.6203 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8038 -0.6446 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 2.9895 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2292 2.2651 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3186 1.2266 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0558 0.3489 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2976 0.4682 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8611 -0.5781 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2454 3.3859 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3573 3.2229 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6498 2.2655 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8496 -1.6365 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2290 -3.3586 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0599 -2.0982 -2.3525 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