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
-2.7075 -0.3536 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6343 -0.2403 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3079 0.0087 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 0.1193 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0368 0.3639 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1627 0.4732 1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2221 0.4956 -0.8301 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6611 -0.5353 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6000 -0.2598 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7178 -0.3315 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2350 0.0975 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6269 0.0230 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0605 0.1392 -0.3877 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