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
-3.8813 0.5592 -2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3328 -0.8022 -1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0083 -1.0601 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6355 -0.9909 -0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8732 -2.0881 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4805 -3.1643 0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4542 -1.9926 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 -0.8644 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6528 -0.7792 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 -1.7667 1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2833 0.4433 0.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6698 0.5957 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8469 1.5630 1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2826 1.7966 2.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3116 1.0780 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8312 -0.1993 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7869 0.5774 -2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4024 0.7653 -3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 1.3595 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7975 -1.5515 -2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3993 -0.9092 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 -2.1230 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0919 -2.8646 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 0.0046 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0888 -0.3948 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2540 1.1571 2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 2.5369 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4591 1.9790 3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8911 0.9239 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6331 2.6576 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0856 1.8592 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8655 0.2313 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 1.4342 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3802 0.7996 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0395 -0.7515 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8164 -0.0192 0.0768 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