Monomers
Acrolein
Identifiers
IUPAC name
prop-2-enal
InchI
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
InchI Key
HGINCPLSRVDWNT-UHFFFAOYSA-N
SMILES
C=CC=O
Canonical SMILES
C=CC=O
Isomeric SMILES
C=CC=O
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C3H4O
Heavy Atom Count
4
Molecular Weight
56.064
Exact Molecular Weight
56.0262
Valence Electrons
22
Radical Electrons
0
tPSA
17.07
MolLogP
0.3713
H Bond Acceptors
1
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
8 7 0 0 0 0 0 0 0 0999 V2000
1.1805 -0.1303 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 0.4581 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 -0.0925 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2832 -1.1610 -0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1625 0.2421 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0994 -1.0504 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1946 1.3745 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1735 0.3596 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
1 5 1 0
1 6 1 0
2 7 1 0
3 8 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers