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
-1.1363 0.1901 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0567 -0.4996 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1835 0.0890 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 1.3291 -0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1853 1.2627 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0259 -0.3148 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0603 -1.5864 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0691 -0.4701 -0.6851 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