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
6.3461 1.2619 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 0.9699 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2483 -0.1034 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0648 -0.3623 0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8427 -0.1243 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8270 0.3211 -1.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 -0.3652 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5593 -0.1136 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 -0.3372 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9179 -0.7870 1.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0520 -0.0807 -0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2776 -0.3207 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9845 1.0230 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3087 0.7683 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0937 -1.3257 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0285 -1.3922 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4654 2.3516 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3380 0.6598 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2604 1.0026 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2732 0.7345 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4667 1.8982 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9745 0.2795 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5094 -0.7490 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5581 0.2751 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1124 -0.7147 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4211 1.7178 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1174 1.4999 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6694 -0.2287 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0860 0.7174 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0562 1.5505 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3676 -2.0046 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6652 -1.9886 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7852 -0.8607 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6669 -2.1586 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8066 -1.8116 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1118 -1.2022 -0.4836 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