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
4.8365 0.7314 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7690 0.0109 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 -1.3216 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7296 -1.2090 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7522 -0.4941 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0920 0.1077 -1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3769 -0.3948 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5071 0.3092 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8861 0.3805 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1769 -0.2275 1.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 1.0769 -0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1938 1.2878 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1668 0.1792 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9760 -0.9521 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4173 -0.3690 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2000 -0.3099 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1238 0.3276 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8682 0.6927 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6312 1.8222 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3402 0.6301 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1465 -1.7936 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5853 -2.0090 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0892 -0.9030 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2716 0.8358 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3677 1.8245 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5740 2.0538 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1682 0.6483 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9909 -1.4797 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7635 -0.6103 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2500 -1.6683 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 -0.9961 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3194 -1.0115 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6773 0.4519 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5801 0.5277 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1937 -1.2589 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8089 -0.3977 0.4566 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