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
-2.4625 -0.1010 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 -0.0853 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 0.0025 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 0.0195 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0255 0.1075 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7352 0.1190 1.8480 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 0.1824 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0763 -0.0485 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5355 -0.1670 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1181 -0.1408 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 0.0600 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1316 -0.0357 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 0.0873 -0.4492 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