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
-2.2660 0.4695 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9762 0.3998 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 -0.8492 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 -1.0286 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8389 -0.0790 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0064 -0.4037 -0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 1.2398 0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6333 1.3975 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 -0.3649 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3933 1.3027 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1742 -1.6905 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0098 -2.0405 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4591 1.6471 0.6542 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