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
2.0000 -1.0645 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 -0.3826 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4363 -0.5912 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 0.0077 1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4109 1.0174 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2379 1.4456 -0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4867 1.5867 1.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 -1.8004 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4252 -0.9408 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5231 0.3226 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 -1.3475 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8460 -0.2805 2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2145 2.0275 0.7259 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