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
-1.4319 0.6177 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 0.0182 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2947 -0.0223 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4383 -0.6185 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8621 0.6513 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9414 1.0777 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2044 -0.4397 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 0.4412 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8590 -0.6465 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9502 -1.0790 0.2372 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