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
-2.5426 -0.1008 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6259 -0.0495 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2252 -0.0374 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6854 0.0139 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 0.0270 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9794 0.0758 -1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 -0.0157 0.8650 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 -0.1342 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5825 -0.1100 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8983 -0.0154 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0719 -0.0715 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3930 0.0467 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 0.3710 1.1072 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