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
-4.5515 -1.2747 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 0.1820 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7949 0.6709 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4618 0.5594 -0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5156 -0.2054 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9319 -0.8115 -1.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1310 -0.2879 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2695 0.3646 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6545 0.2831 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0127 0.9119 2.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5439 -0.4799 0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9209 -0.6091 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7439 -0.2074 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4141 1.2141 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1140 -2.0778 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0626 2.1160 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6217 -1.4412 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3773 -1.7908 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4198 -1.7559 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7879 0.2498 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8072 0.8165 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0146 0.0711 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 -0.9050 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 0.9616 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1188 -0.0247 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8021 -0.3146 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4242 -0.8543 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4605 1.2604 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2813 1.7951 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2248 1.6208 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4201 -2.7305 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8744 -2.2873 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1411 -2.4025 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8772 2.1847 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1393 2.4815 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2249 2.7173 -0.0729 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