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
-0.6857 2.7117 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8836 1.4298 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0637 0.4419 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8069 -0.6074 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -1.9090 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4585 -2.2689 -0.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6083 -2.8921 -0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4653 3.4434 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2885 2.9097 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 1.4115 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9508 -0.4169 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 -0.3918 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3798 -3.8620 0.0371 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