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
-1.3224 -0.6457 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8550 0.7067 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3812 1.1127 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4207 0.2728 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6001 0.6666 0.3775 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1533 -1.0310 0.6776 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1464 -0.8175 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4162 -0.7611 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7428 -1.3757 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5999 1.3623 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6537 2.1043 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8737 -1.5945 1.0641 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