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
2.2484 -1.7504 -1.8279 O 0 0 0 0 0 1 0 0 0 0 0 0
1.6267 -1.0004 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3918 -1.5125 0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2501 0.3885 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6044 0.9700 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1066 2.0252 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6103 0.3711 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1871 0.8420 1.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 -0.7423 0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 -1.3525 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5522 0.4674 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1530 0.9876 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0119 2.4720 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 2.4385 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 -1.1544 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2703 -2.4643 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7386 -0.9854 1.4474 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