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
-3.0744 -2.2178 -0.8922 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.6212 -1.0145 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4545 -0.2618 0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1916 -0.7915 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6486 0.4341 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3563 1.3823 0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8365 0.6226 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2876 1.6629 0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6506 -0.3257 -0.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0726 -0.1588 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7723 -0.9392 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7240 -1.6607 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8105 2.2577 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 1.4240 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5131 -1.1665 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 0.3599 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3453 0.3932 0.5407 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