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
-1.9918 -0.3770 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 -0.3967 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2494 0.5942 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6775 0.6143 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3574 1.5867 -0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3446 -0.4030 0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5364 0.3930 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1671 -0.1406 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4289 -1.3755 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0620 -1.2162 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 1.4258 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 -0.7050 0.5194 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