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
2.7537 -0.0992 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6386 0.2309 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3382 -0.0792 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7778 0.2514 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0632 -0.0777 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1077 -0.6728 1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2713 0.2458 -0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7062 -0.6004 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6911 0.1533 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6727 0.7480 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 -0.5924 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7689 0.7505 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1164 -0.2581 -0.0090 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