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
-2.4246 0.0317 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1252 0.0874 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2469 -0.4419 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 -0.4428 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8776 0.0718 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1582 -0.0026 -0.1814 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4554 0.6712 -1.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8348 -0.4073 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1027 0.4181 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 0.5358 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7445 -0.8797 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6054 -0.8876 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0684 1.2460 -2.0238 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