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
2.0499 0.4192 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 0.3819 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1013 -0.9093 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0621 -1.1721 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0175 -0.1876 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 -0.5321 1.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8441 1.1889 0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 0.0486 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8423 -0.1724 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3864 1.4687 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2112 1.2771 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1149 0.3812 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7364 -1.7781 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3664 -2.2148 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6451 1.8006 0.2996 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