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
2.5596 0.1284 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2404 0.0944 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4556 -0.1755 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8341 -0.2395 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 -0.0549 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4766 0.1999 1.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1770 -0.1454 -0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1532 -0.0388 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0929 0.3346 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7582 0.2759 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0815 -0.3461 -1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2187 -0.4637 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8309 0.4307 0.4705 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