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
-3.0707 -0.7724 1.6616 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.1329 -1.2054 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5332 -2.2777 0.9419 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8837 -0.4180 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6540 0.4168 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7801 1.7453 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6368 -0.1818 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7779 -1.4130 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 0.6182 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0037 0.0344 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7485 0.2172 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7192 -1.0945 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0852 2.3896 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7293 2.2150 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9223 -0.5996 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3760 -0.5574 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7037 0.8833 0.5001 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