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
-2.5445 -0.2648 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6520 -0.2404 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2335 -0.0670 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6777 -0.0386 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0920 0.1324 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8712 0.1443 -1.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 0.2842 0.6822 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2443 -0.1562 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5744 -0.3923 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9688 -0.3511 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1057 0.0448 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 -0.1539 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5273 -0.1562 0.9263 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