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
-1.0840 0.9795 -1.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 0.7066 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5216 -0.6132 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 -1.0321 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8976 -0.2011 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1913 0.9920 1.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4793 -0.7508 2.8174 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0346 1.9440 -2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 0.2074 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 1.5089 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1561 -1.3289 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -2.0866 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2794 -0.3259 3.2216 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