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
-2.0202 0.0124 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5691 0.3002 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3530 -0.6376 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7514 -0.2907 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6234 -1.1890 -0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1690 1.0156 -0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 -1.0528 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4667 0.1878 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 0.6466 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2772 1.3551 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0575 -1.6667 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1335 1.3191 -0.0312 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