Monomers
2-Pentenoic acid
Identifiers
IUPAC name
(E)-pent-2-enoic acid
InchI
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
InchI Key
YIYBQIKDCADOSF-ONEGZZNKSA-N
SMILES
CC/C=C/C(=O)O
Canonical SMILES
CCC=CC(=O)O
Isomeric SMILES
CC/C=C/C(=O)O
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H8O2
Heavy Atom Count
7
Molecular Weight
100.117
Exact Molecular Weight
100.0524
Valence Electrons
40
Radical Electrons
0
tPSA
37.3
MolLogP
1.0372
H Bond Acceptors
1
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
15 14 0 0 0 0 0 0 0 0999 V2000
2.1303 0.0960 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 0.6286 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2292 -0.5220 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 -0.7799 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9996 0.0599 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6336 1.1525 -0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3512 -0.3115 -0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8109 0.1591 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 -0.9809 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0894 0.6227 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 1.4365 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5780 1.0651 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 -1.3039 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 -1.7203 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0791 0.3982 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 0
5 7 1 0
1 8 1 0
1 9 1 0
1 10 1 0
2 11 1 0
2 12 1 0
3 13 1 0
4 14 1 0
7 15 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers