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
-1.8260 -0.2252 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3863 -0.1823 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0263 -0.1268 0.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8223 -1.1013 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2886 -2.1266 -0.9300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 -0.9566 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7858 0.1256 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2574 0.2242 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8346 1.2257 0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0633 -0.7703 -0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 1.0091 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5186 0.8437 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5598 0.5777 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9752 -0.0914 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2597 -1.2261 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6848 -1.1424 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8905 -1.7521 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1573 0.8755 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0096 -0.5243 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7360 1.0987 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6851 1.9121 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9370 0.4822 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 0.0403 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0194 1.8107 -0.1907 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