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
1.2638 0.6656 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 -0.7611 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3004 -1.1899 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3758 -0.2497 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5814 -0.6757 0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2327 1.0996 0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7773 1.2451 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9924 1.0419 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3699 0.8144 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7208 -1.4669 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 -2.2330 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0221 1.7096 0.5285 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