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
-1.8028 1.6036 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7205 0.8331 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6976 -0.4360 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 -1.2667 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5202 -1.0815 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3933 -2.0315 0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9124 -0.0299 0.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6348 1.2880 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8136 2.5424 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1050 1.1804 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5764 -0.7085 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1450 -2.2143 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8823 0.3210 0.9530 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