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
3.9191 1.9598 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4329 1.0967 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9687 -0.3338 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 -0.4483 -0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9371 -1.1625 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6851 -1.6903 -2.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4879 -1.3134 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2994 -0.7622 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7441 -0.9145 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 -1.5746 -1.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5840 -0.3405 0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9868 -0.4460 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5672 0.9579 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0539 1.5819 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5280 -1.1598 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4367 -0.9022 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 1.4791 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8235 2.0750 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4664 2.9233 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5453 1.0748 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1844 1.5308 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4430 -0.8765 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 -1.8842 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1561 -0.2008 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2585 -1.0516 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6676 0.9118 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1939 1.5500 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0266 1.1467 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 1.3802 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9366 2.6882 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6850 -1.7017 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 -1.9445 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0408 -0.4577 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2467 -2.0153 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 -0.5122 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4998 -0.6635 1.3699 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