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
-1.9397 -0.2897 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4513 -0.3718 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 0.5761 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 0.4829 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1816 1.3695 -1.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3549 -0.5384 -0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3307 -1.3051 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 0.0054 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1851 0.4296 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 -1.1866 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4146 1.3957 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3804 -0.5677 -0.2344 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