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
-1.5440 -0.3963 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8561 0.8788 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4490 0.9494 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2488 -0.2453 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 -1.3728 -0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6617 -0.1849 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6666 -0.2417 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3464 -1.1645 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 -0.8605 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 1.7750 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9758 1.9035 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1613 -1.0409 0.1642 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