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
-4.7803 -1.3902 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3696 -0.5260 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4715 0.6734 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1746 0.3345 -0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0297 0.6000 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 1.1972 1.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7189 0.1981 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3641 0.4552 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6885 0.0709 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 -0.5295 -1.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8102 0.3586 0.6029 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0683 -0.0437 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6929 -1.0283 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0337 -1.4509 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0147 1.1530 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1170 1.6723 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9953 -2.4562 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6883 -1.2448 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 -1.1555 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 -0.1385 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5168 -1.1079 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4034 1.1916 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6030 -0.3183 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 0.9677 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -0.5473 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8917 -0.4983 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 -1.8634 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1511 -2.5587 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8806 -1.0009 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1643 -1.1339 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4350 2.0816 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7516 0.9777 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4827 1.2584 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0773 1.9938 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2998 1.2452 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4618 2.5627 -1.1873 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