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
2.6780 0.1464 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5418 -0.2366 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2439 0.0909 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 -0.3333 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1712 -0.0209 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2228 -0.4280 0.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3032 0.7366 -0.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 0.7344 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5963 -0.1207 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 -0.8302 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1999 0.6876 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 -0.9258 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1215 0.4996 -1.4546 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