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
-1.9594 -0.5455 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4795 -0.4591 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 0.6883 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 0.7365 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2745 1.8087 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 -0.4415 -0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3654 -1.0482 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3449 0.5091 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 -1.0321 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0737 -1.3890 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3795 1.6138 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 -0.4411 0.3502 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