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
-2.0761 -0.3151 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -0.8210 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1309 -0.6016 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8802 0.1086 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 0.8555 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6336 0.9089 -0.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8303 1.5994 0.7589 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 -0.9920 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3653 -0.5012 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1455 0.7295 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7199 -1.9444 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0468 -0.4558 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6798 -1.1046 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1337 0.1760 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2577 2.3578 0.2118 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