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
-2.0278 -0.4215 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6466 -0.1715 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2691 0.1153 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 0.3778 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9604 0.3216 -1.2516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6187 0.6772 0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0757 -1.4634 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7728 -0.3484 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2128 0.3242 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3586 -0.2117 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 0.1664 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5528 0.8723 0.5909 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