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
5.9047 1.6362 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5196 0.9927 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6545 1.4208 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 0.8623 -0.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5211 1.0937 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8663 1.8504 1.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1970 0.4883 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2028 -0.3152 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5091 -0.9401 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8347 -1.6858 -1.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3788 -0.7234 0.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 -1.2911 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5490 -0.8983 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7098 0.6067 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9324 -1.4777 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7421 -0.4986 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8494 2.6007 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5921 0.9361 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3022 1.8257 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1052 1.3012 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5931 2.5268 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 1.0501 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4603 0.6749 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4801 -0.4904 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6537 -2.3935 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1359 -0.8923 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1507 -1.2219 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9265 0.8959 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7870 1.0964 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5902 0.9017 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6341 -1.0280 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9145 -2.5894 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2237 -1.1951 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7778 -1.0149 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4984 -0.7333 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1349 -0.7738 -0.5734 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