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
-1.8038 -0.0172 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 0.4017 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 -0.2954 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8017 0.0666 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9902 -0.8779 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6663 0.4610 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3987 1.2391 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -1.1509 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0516 0.9271 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 -0.4588 0.5408 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