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
-2.7608 -0.0255 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5807 -0.5962 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 0.1949 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8214 -0.3944 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0306 0.3926 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 1.6329 0.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2982 -0.1405 0.3237 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8181 1.0419 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6353 -0.6278 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5093 -1.6682 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4239 1.2650 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 -1.4877 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1481 0.4129 0.3901 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