Monomers
sec-Butyl fumarate
Identifiers
IUPAC name
(E)-4-butan-2-yloxy-4-oxobut-2-enoic acid
InchI
InChI=1S/C8H12O4/c1-3-6(2)12-8(11)5-4-7(9)10/h4-6H,3H2,1-2H3,(H,9,10)/b5-4+
InchI Key
GTVVADNAPPKOSH-SNAWJCMRSA-N
SMILES
CC(OC(=O)/C=C/C(=O)O)CC
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)O
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H12O4
Heavy Atom Count
12
Molecular Weight
172.18
Exact Molecular Weight
172.0736
Valence Electrons
68
Radical Electrons
0
tPSA
63.6
MolLogP
0.9689
H Bond Acceptors
3
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
24 23 0 0 0 0 0 0 0 0999 V2000
-2.0570 1.0702 -1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4357 -0.1586 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 0.1096 -0.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9187 -0.4097 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0371 -1.1292 -1.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0949 -0.1744 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2515 -0.7147 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4585 -0.5158 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5257 -1.0431 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4438 0.2581 2.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4906 -0.9335 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 -0.1354 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9779 1.8888 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5791 1.3745 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1402 0.9311 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 -0.8180 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0011 0.4395 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3356 -1.3437 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2680 0.7539 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 -1.2599 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0545 -1.8529 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 -0.2416 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1418 0.9218 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1281 -0.5312 1.1303 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 2 0
4 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
8 10 1 0
2 11 1 0
11 12 1 0
1 13 1 0
1 14 1 0
1 15 1 0
2 16 1 0
6 17 1 0
7 18 1 0
10 19 1 0
11 20 1 0
11 21 1 0
12 22 1 0
12 23 1 0
12 24 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers