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
-2.6886 0.1017 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4952 0.6263 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3551 -0.2091 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8287 0.3658 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9697 -0.4598 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 -1.6907 -0.6780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2421 0.0824 -0.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8805 -0.9687 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5218 0.7437 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3463 1.6674 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 -1.2758 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 1.4257 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8758 -0.4088 -1.2343 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