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
-2.3725 1.1922 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6466 0.0886 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1995 0.1243 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 -0.9851 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9706 -0.8806 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6593 -1.9188 -0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5941 0.3445 -0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 2.1612 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4458 1.1806 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1214 -0.8735 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2780 1.0856 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0736 -1.9637 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5848 0.4445 -0.4566 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