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
-2.6135 -0.4436 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 -0.1456 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1421 0.2045 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7874 -0.6705 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0949 -0.1089 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 -0.8969 0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 1.1918 0.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9080 -1.5489 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 0.1350 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8151 1.2251 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 1.2622 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 -1.7033 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3049 1.4992 0.0276 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