Monomers
Crotonaldehyde
Identifiers
IUPAC name
(E)-but-2-enal
InchI
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
InchI Key
MLUCVPSAIODCQM-NSCUHMNNSA-N
SMILES
C/C=C/C=O
Canonical SMILES
CC=CC=O
Isomeric SMILES
C/C=C/C=O
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C4H6O
Heavy Atom Count
5
Molecular Weight
70.091
Exact Molecular Weight
70.0419
Valence Electrons
28
Radical Electrons
0
tPSA
17.07
MolLogP
0.7614
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
11 10 0 0 0 0 0 0 0 0999 V2000
-1.3601 0.2307 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 -0.8453 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8928 -0.6111 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4742 0.6278 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 1.6199 -0.8415 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 1.0743 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 -0.1156 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 0.5500 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 -1.7962 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5765 -1.4525 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5347 0.7180 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
3 4 1 0
4 5 2 0
1 6 1 0
1 7 1 0
1 8 1 0
2 9 1 0
3 10 1 0
4 11 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers