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
-1.4243 0.2323 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6293 -1.0066 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6677 -1.0341 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4356 0.1825 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7047 0.1735 0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8623 1.4433 -0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1618 0.7392 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2623 0.9840 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5213 0.0139 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 -1.9396 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1803 -1.9542 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3114 2.1658 -0.7590 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