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
-1.8150 0.8971 -1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2313 0.1168 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 0.8178 0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0867 0.3706 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 -0.6896 -0.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0511 1.1226 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3118 0.8844 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1189 -0.2193 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3663 -0.2453 1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7351 -1.2903 -0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2623 -0.3418 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3150 -1.2252 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3633 0.1781 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9965 1.3048 -2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5053 1.6957 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7450 -0.7884 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 2.0544 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8812 1.6216 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2897 -1.6871 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7054 0.5459 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7446 -0.9204 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5372 -1.0333 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2698 -0.9976 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1296 -2.3167 0.1154 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