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
1.1252 0.3255 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1330 -0.5199 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2285 -0.0142 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 1.2183 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 -0.0600 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9251 1.3885 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3460 -1.5912 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0199 -0.7472 0.1150 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