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
-5.5434 -1.4672 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0582 -1.2667 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7379 0.1623 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 0.3904 -0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 1.3280 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7087 1.9772 -1.7580 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4744 1.5581 -1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3690 0.8546 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7965 1.0773 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2205 1.9278 -1.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7129 0.3686 0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 0.5674 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7182 -0.7176 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4461 -1.8322 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6469 1.0213 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 0.3885 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7755 -2.5063 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0187 -1.2263 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9227 -0.7275 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7897 -1.4412 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4784 -1.9929 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2909 0.8184 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1183 2.2947 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 0.1187 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3469 1.3498 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8014 -0.6149 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1787 -0.9870 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8134 -1.4643 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9404 -2.7069 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4388 -2.1356 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9591 1.8173 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6516 0.2335 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6492 1.5225 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 0.7353 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4448 -0.5513 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9390 1.1265 1.4958 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