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
-1.1594 -0.1473 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0603 0.5272 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 -0.1654 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2740 -1.3991 0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1048 0.3638 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0613 -1.2139 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 1.6130 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0605 0.4218 0.6064 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