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-]
Resources
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
-3.6178 -0.1519 -0.2097 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.6624 0.7683 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0650 1.8965 -1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2142 0.6784 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 -0.5295 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2857 -1.5651 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8480 -0.5539 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 -1.5523 0.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 0.5297 -0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0141 0.5582 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7297 0.8152 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8364 1.5938 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3326 -1.7279 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7128 -2.4180 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4740 1.2458 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2796 0.8587 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4232 -0.4460 -0.1812 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