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
-5.9354 1.7097 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5329 1.2159 1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0894 0.2103 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7632 -0.1778 0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -0.0245 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9456 0.4833 -1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 -0.4352 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 -0.2808 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 -0.6708 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2559 -1.1737 0.7415 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0650 -0.5049 -1.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3618 -0.9129 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2778 0.2944 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7855 1.3687 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9141 -1.9652 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9299 -1.0345 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0326 2.6898 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1448 1.8954 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7022 1.0480 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8586 2.0928 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4679 0.7980 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1466 0.6391 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1190 -0.8729 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4598 0.1535 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 -1.3280 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2863 -0.0308 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3289 0.6704 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1316 2.3668 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2515 1.2225 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 1.4357 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0671 -2.5991 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4198 -1.5358 -2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6335 -2.6184 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3798 -1.7888 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9204 -0.8848 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9754 -1.4553 1.3227 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