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
-1.2010 0.8134 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 -0.5889 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 -1.1766 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4006 -0.4737 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5393 -1.0037 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 0.8611 0.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 1.4496 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2777 1.0630 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8387 0.9930 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 -1.1632 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2383 -2.2076 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1833 1.4337 0.4089 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