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
2.4220 -0.4055 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1670 -0.0017 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4122 -0.6906 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8114 -0.4085 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6748 0.6173 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3546 1.4113 0.6829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 0.7527 -0.7374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 0.0960 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8952 -1.2153 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7222 0.8057 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8997 -1.5150 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2247 -1.0563 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4746 1.6100 -0.5618 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