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
2.4349 -0.4168 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6373 -0.2264 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2130 -0.0677 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6230 0.1240 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0432 0.2790 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8506 0.4619 1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5458 0.2269 -0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0552 -0.4578 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4952 -0.5325 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0363 -0.1860 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1917 -0.1061 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 0.1606 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4230 0.7409 -0.9792 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