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
-2.2560 0.5719 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4000 -0.6537 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 -0.2861 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9861 -0.3547 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3217 0.0307 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5564 0.4245 -1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4069 -0.0222 0.9312 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1351 0.5965 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6609 0.5940 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6623 1.5039 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7064 -1.4216 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5383 -1.0473 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1836 0.0574 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7616 -0.6966 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1375 0.7034 0.9256 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