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
-6.3060 1.2416 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8757 1.5299 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2833 0.3544 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9202 0.7013 -0.7515 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9207 -0.0610 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1926 -1.0454 0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 0.2762 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4474 -0.4193 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 -0.0858 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0874 0.8889 -0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9011 -0.7823 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2562 -0.4272 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8701 0.0004 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3211 0.4052 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0107 -1.5578 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9580 0.1423 -1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7778 0.7900 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3478 0.5504 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8120 2.1985 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2638 1.6617 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7993 2.4780 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3366 -0.5169 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3262 1.1220 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 -1.2471 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2791 0.4548 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2705 0.8724 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8182 -0.8631 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9959 -0.2586 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6135 0.4320 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4863 1.4465 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9393 -1.1361 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3768 -2.0180 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3293 -2.3290 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5839 1.0337 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2298 -0.0550 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5767 -0.7837 -1.7167 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