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
-2.2071 0.6959 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3221 0.2685 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3218 -0.2146 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9143 0.3341 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0516 -0.0800 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1689 0.4089 -0.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 -1.0026 -2.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2671 0.3981 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 1.5362 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2233 -0.6881 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3696 -0.9383 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 1.0784 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 -1.7964 -2.1046 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