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
2.6652 -0.1795 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6714 -0.0813 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2777 -0.0327 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6924 0.0656 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0977 0.1163 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4752 0.0689 0.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0313 0.2198 -1.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4953 -0.2308 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6670 -0.2110 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9132 -0.0340 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0290 -0.0783 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 0.1094 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0375 0.2675 -1.1176 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