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
-2.1211 -1.6176 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4309 -0.2896 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 -0.3872 0.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9516 0.0496 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 0.5366 -1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2842 -0.0289 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 0.3981 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 0.3218 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6571 0.7505 -0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9672 -0.1871 1.4171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3093 0.5809 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6653 0.8127 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -1.4011 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7789 -2.1327 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 -2.2227 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3268 0.1661 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4318 -0.4434 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2018 0.8112 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8711 -0.1052 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3976 0.0639 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 1.5294 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0827 1.7762 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3393 0.0041 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6122 0.8798 -1.1333 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