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
-2.1452 -1.8583 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5329 -0.6881 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3590 -0.2156 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 -0.2515 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8936 -0.7375 -1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1004 0.2261 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2429 0.1639 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5007 0.6414 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5795 0.5682 -0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5308 1.1736 1.4637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4751 0.4527 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 1.0473 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4624 -1.6600 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3761 -2.6575 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9579 -2.2496 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2302 -1.0553 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0613 0.6318 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2510 -0.2482 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3913 1.5712 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9060 1.2479 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2839 0.1471 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 0.3338 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3261 1.7065 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8985 1.7099 0.2684 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