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
-2.7559 0.0121 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6219 -0.7172 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 -0.0540 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5909 0.4605 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0429 0.0877 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 -1.0515 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 0.9078 0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7122 -0.3775 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6211 1.0084 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6703 -1.6891 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 -1.2247 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 1.5752 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9525 1.0623 0.4632 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