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
2.6654 0.7626 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5341 0.5947 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3455 -0.0010 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7431 -0.1407 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9730 -0.7247 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0370 -1.1388 -1.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1035 -0.8474 0.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5204 1.2123 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6790 0.4232 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4952 0.9213 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 -0.3353 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7554 0.2028 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9981 -0.9290 0.3267 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