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
-4.5371 -1.5175 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5981 -0.0490 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0406 0.8175 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7192 0.5606 0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 0.1472 1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0601 -0.0217 2.7044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8095 -0.0789 1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 0.1093 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4656 -0.1139 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9456 -0.4948 2.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 0.0795 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7494 -0.1272 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2144 -1.1625 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6840 -1.4126 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4318 1.1895 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1494 2.2591 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8244 -2.0892 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 -1.6171 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5304 -2.0206 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6733 0.2011 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1257 0.1442 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6627 0.6312 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4098 -0.4043 2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3141 0.4368 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 -0.4593 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6109 -2.0893 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9813 -0.7972 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2000 -1.1638 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0970 -0.7684 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9283 -2.4930 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4044 1.0445 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7891 1.7420 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5561 1.7398 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 2.2491 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1592 2.6636 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3517 2.8652 0.2790 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