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
-5.2416 2.0712 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2016 0.8605 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4443 -0.2978 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1103 0.0054 0.5416 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0104 -0.5404 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2135 -1.4100 -0.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 -0.1422 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4154 -0.6520 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7433 -0.2482 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8864 0.6259 1.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8954 -0.7697 -0.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1511 -0.3172 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9618 0.2856 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3109 0.7665 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8854 -1.5017 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2034 -0.9165 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2657 2.3067 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0708 2.0321 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4805 2.9465 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7839 1.1589 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2378 0.5262 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4065 -1.0813 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 0.6119 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2735 -1.4086 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0263 0.4360 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3883 1.1471 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1450 -0.4630 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6118 1.6596 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0387 -0.0604 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2701 1.1405 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4980 -2.0084 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1674 -2.2641 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5433 -1.2235 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9718 -0.5396 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2910 -0.7137 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0935 -2.0224 1.4088 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