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
-2.3133 0.3708 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2460 0.0829 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1236 0.2347 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 -0.7526 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3468 -0.5675 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 -1.5215 0.5391 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 0.6582 1.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1692 -0.3247 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7541 1.3995 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9931 0.2951 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 0.6958 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 -0.9859 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4420 1.1910 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7139 -1.7446 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7101 0.9688 0.9788 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