Monomers
CID 95516
Identifiers
IUPAC name
penta-2,4-dienoic acid
InchI
InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)
InchI Key
SDVVLIIVFBKBMG-UHFFFAOYSA-N
SMILES
C=CC=CC(=O)O
Canonical SMILES
C=CC=CC(=O)O
Isomeric SMILES
C=CC=CC(=O)O
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H6O2
Heavy Atom Count
7
Molecular Weight
98.101
Exact Molecular Weight
98.0368
Valence Electrons
38
Radical Electrons
0
tPSA
37.3
MolLogP
0.8132
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
13 12 0 0 0 0 0 0 0 0999 V2000
2.3343 0.6314 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0304 0.4624 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4218 -0.8259 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8319 -1.1393 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8792 -0.2122 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0494 -0.6926 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7320 1.1292 0.5352 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7913 1.5989 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9648 -0.1900 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4601 1.3240 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 -1.6780 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1146 -2.2053 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4715 1.7974 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
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
2 10 1 0
3 11 1 0
4 12 1 0
7 13 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers