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
2.7754 0.0884 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5884 0.5913 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 -0.1409 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8379 0.3568 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0324 -0.4323 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9603 -1.5894 0.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 0.0582 0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 -0.9037 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6595 0.6791 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 1.5890 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4436 -1.1354 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9159 1.3512 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1306 -0.5123 0.1308 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