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
-1.7787 -1.1279 1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2302 -0.6635 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2793 0.3538 0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0608 0.2183 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3536 -0.8908 -0.4374 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 1.3127 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2530 1.3499 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0915 0.3175 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3288 0.6032 -0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 -0.9626 -1.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3160 -0.3535 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2646 0.7013 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0946 -2.1928 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5895 -0.4596 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9065 -1.1115 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6799 -1.5347 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5881 2.2772 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7476 2.3330 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 -1.6956 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7972 -0.1476 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 -1.2957 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2379 0.2790 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5716 1.2635 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 1.4265 0.4007 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