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
-1.9889 -0.2789 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 -0.4432 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 0.6077 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6804 0.5099 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3343 1.5553 -0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3613 -0.6830 -0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2441 0.5477 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5065 -1.2171 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 0.0233 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0890 -1.4124 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2448 1.5969 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3449 -0.8062 -0.4023 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