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
2.6187 0.2743 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5703 -0.5268 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2490 0.0192 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8425 -0.7202 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1541 -0.1406 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1834 -0.8502 -0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3209 1.2265 -0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5212 1.3409 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 -0.0784 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6643 -1.5836 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1408 1.0798 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 -1.7672 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1319 1.7264 -0.1233 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