Monomers
1,3-Butadiene
Identifiers
IUPAC name
buta-1,3-diene
InchI
InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2
InchI Key
KAKZBPTYRLMSJV-UHFFFAOYSA-N
SMILES
C=CC=C
Canonical SMILES
C=CC=C
Isomeric SMILES
C=CC=C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C4H6
Heavy Atom Count
4
Molecular Weight
54.092
Exact Molecular Weight
54.047
Valence Electrons
22
Radical Electrons
0
tPSA
0.0
MolLogP
1.3584
H Bond Acceptors
0
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
10 9 0 0 0 0 0 0 0 0999 V2000
1.7198 -0.4485 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4713 -0.3187 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4897 0.3741 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7382 0.5161 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4249 -0.9633 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1092 -0.0589 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 -0.7353 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1423 0.7757 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0770 0.1156 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 1.0288 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 3
1 5 1 0
1 6 1 0
2 7 1 0
3 8 1 0
4 9 1 0
4 10 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers