Monomers
Crotonic acid
Identifiers
IUPAC name
(E)-but-2-enoic acid
InchI
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
InchI Key
LDHQCZJRKDOVOX-NSCUHMNNSA-N
SMILES
C/C=C/C(=O)O
Canonical SMILES
CC=CC(=O)O
Isomeric SMILES
C/C=C/C(=O)O
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C4H6O2
Heavy Atom Count
6
Molecular Weight
86.09
Exact Molecular Weight
86.0368
Valence Electrons
34
Radical Electrons
0
tPSA
37.3
MolLogP
0.6471
H Bond Acceptors
1
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
12 11 0 0 0 0 0 0 0 0999 V2000
-2.0695 0.0703 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 -0.4656 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 0.3102 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 -0.1994 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 -1.3865 -0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7771 0.6598 -0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4801 0.4286 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0084 0.9022 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7239 -0.6988 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5583 -1.4997 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1915 1.3574 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5837 0.5216 -0.7175 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
4 6 1 0
1 7 1 0
1 8 1 0
1 9 1 0
2 10 1 0
3 11 1 0
6 12 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers