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
4.3401 1.2753 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6357 -0.1932 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8025 -1.0234 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4226 -0.8891 0.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6988 -1.9967 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2665 -3.0863 -0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2730 -1.8720 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2991 -0.7083 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7260 -0.5822 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4333 -1.5776 -0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4173 0.6189 -0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7842 0.7111 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5724 1.2410 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4095 0.3394 1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9801 1.6744 -1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1323 -0.7368 2.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4985 1.5633 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2116 1.8880 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 1.6084 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4093 -0.5467 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7011 -0.3574 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 -2.0793 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 -2.7220 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2182 0.1939 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2552 -0.2419 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6462 1.1878 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3436 2.2804 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3068 0.3792 2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2753 -0.7175 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5638 0.7388 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4692 1.2713 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 2.6739 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0374 1.8745 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2075 -0.8704 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7377 0.2207 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6208 -1.5397 2.7461 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