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
-2.1786 -0.6848 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3884 0.4694 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0464 0.3319 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 0.2403 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 0.1051 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2183 0.0140 1.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7660 0.0726 -0.8017 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1333 -0.3303 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3416 -1.4838 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 -1.0765 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6387 0.6149 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7693 1.3968 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3919 0.3052 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6202 0.2629 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 -0.2378 -1.0573 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