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
-2.0705 2.8058 0.3283 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.4754 1.6109 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9496 1.4540 -1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4718 0.5045 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8064 -0.7039 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 -1.8328 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6118 -0.7064 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 -1.7366 -0.3736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 0.4459 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 0.4352 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 0.8663 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5342 0.2597 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9842 -2.7165 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4887 -1.8819 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8492 0.4228 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 -0.5090 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3024 1.2822 0.1720 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