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
-2.5293 0.6333 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 -0.2210 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2272 0.1039 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 -0.7471 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1208 -0.4626 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9493 -1.2977 -0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5758 0.6795 0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 1.5617 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5735 0.3969 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 -1.1488 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 1.0293 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3517 -1.6565 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4508 1.1291 0.1772 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