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
-1.2482 -1.2938 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4504 -0.1208 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 -0.0780 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9951 1.1068 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0054 2.1453 0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 1.1993 -1.8999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0681 -0.9870 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7170 -1.8143 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5760 -2.0046 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 0.7314 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2533 -0.9283 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2728 2.0441 -2.0800 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