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
   -2.5199    0.6423   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -0.1597   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    0.0580   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -0.7397    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674   -0.4531    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -1.2158    0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.6220   -0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    0.4456   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    1.4858   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -1.0381    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    0.9227   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994   -1.5970    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    1.0270   -0.1175 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