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
1.2825 -1.0140 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7246 -0.0990 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7130 0.1156 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 1.0258 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6457 -1.6384 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 -1.1831 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3425 0.5209 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 -0.5254 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6915 1.6587 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3416 1.1390 0.5613 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