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
-5.9187 0.8958 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6544 0.2957 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9784 1.4326 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8324 1.1937 -1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5929 0.8035 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4920 0.6594 0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5515 0.6056 -2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6617 0.2425 -1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2571 -0.0434 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 0.0036 0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 -0.4322 -0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2663 -0.7257 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6990 -1.0962 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4280 0.0129 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3753 -1.5438 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9455 -0.4576 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3040 1.6508 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5971 1.3836 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5865 0.0559 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9753 -0.4176 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7420 1.8358 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 2.2938 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8432 0.7889 -3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3392 0.1392 -2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 -1.5544 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2989 0.1441 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6660 -2.0008 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 -0.0229 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5187 -0.0137 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0915 1.0240 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4321 -1.1925 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2835 -2.6436 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8057 -1.1101 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7631 -1.0864 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2698 -1.2613 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5538 0.1406 1.7285 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