Monomers
DI-Sec-butyl fumarate
Identifiers
IUPAC name
dibutan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2/h7-10H,5-6H2,1-4H3/b8-7+
InchI Key
MWJNGKOBSUBRNM-BQYQJAHWSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC(CC)C)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC(C)CC
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC(C)CC
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
2.226
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
4.2894 -1.7556 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4682 -1.4072 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8846 -0.0341 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5152 0.0016 0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 0.3171 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8974 0.5818 2.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1103 0.3492 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7814 0.6591 1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2009 0.7018 1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0610 0.9901 2.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6205 0.4140 0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9665 0.4414 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 -0.9579 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6299 -1.5107 -1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2977 1.4474 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5775 1.0184 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3470 -1.3436 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 -2.8691 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1537 -1.3422 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5334 -1.3628 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 -2.1116 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 0.2200 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2152 0.1244 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 0.8887 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5585 0.7187 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2397 -1.6223 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4732 -0.9477 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1923 -2.4170 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6203 -1.8880 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6156 -0.8105 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2465 2.4530 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3583 1.2972 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6893 1.3532 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5867 1.2638 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9286 1.9236 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5917 0.6828 -1.1940 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
12 15 1 0
3 16 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 20 1 0
2 21 1 0
3 22 1 0
7 23 1 0
8 24 1 0
12 25 1 0
13 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