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
2.2528 0.4597 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9691 0.3699 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5217 -0.6797 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6892 -0.8654 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 -0.0702 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9974 -0.3766 1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8801 1.0343 -0.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6083 1.2176 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 -0.2854 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3048 1.1015 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2923 -1.3956 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8390 -1.7286 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 1.2185 -1.0049 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