Monomers
3-Methoxycarbonylbut-3-enoate
Identifiers
IUPAC name
3-methoxycarbonylbut-3-enoate
InchI
InChI=1S/C6H8O4/c1-4(3-5(7)8)6(9)10-2/h1,3H2,2H3,(H,7,8)/p-1
InchI Key
KBFJHOCTSIMQKL-UHFFFAOYSA-M
SMILES
[O-]C(=O)CC(=C)C(=O)OC
Canonical SMILES
COC(=O)C(=C)CC(=O)[O-]
Isomeric SMILES
COC(=O)C(=C)CC(=O)[O-]
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H7O4-
Heavy Atom Count
10
Molecular Weight
143.118
Exact Molecular Weight
143.035
Valence Electrons
56
Radical Electrons
0
tPSA
66.43
MolLogP
-1.1444
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
17 16 0 0 0 0 0 0 0 0999 V2000
0.4908 -2.1662 -0.7431 O 0 0 0 0 0 1 0 0 0 0 0 0
0.7631 -2.0099 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6827 -2.6711 1.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 -1.0381 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2262 0.3623 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7569 1.1919 1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1212 0.8197 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1090 2.0227 -0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6922 0.0317 -1.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9871 0.6046 -2.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1394 -1.1903 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0989 -1.1178 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9968 0.8430 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9634 2.2144 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5294 -0.0960 -3.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 0.6166 -2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5153 1.5824 -2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 3
5 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
4 11 1 0
4 12 1 0
6 13 1 0
6 14 1 0
10 15 1 0
10 16 1 0
10 17 1 0
M CHG 1 1 -1
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers