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
-1.1977 0.0647 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0464 0.5108 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1461 -0.4029 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3453 -0.0461 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 -0.9462 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 0.7063 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 1.5392 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9367 -1.4258 0.7837 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