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
-2.6610 0.3952 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5899 -0.3565 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3265 0.2418 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7479 -0.4880 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 0.1150 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1163 1.3510 -0.9536 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1148 -0.6823 -1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6122 0.0010 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5850 1.4653 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6917 -1.4424 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2595 1.3056 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6789 -1.5586 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0584 -0.3471 -1.0689 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