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
-1.8036 0.1619 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 0.4809 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5200 -0.5105 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7827 -0.1697 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5373 0.9364 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1075 -0.8599 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2352 1.5205 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2471 -1.5424 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5922 -0.8879 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0785 0.8707 -0.0790 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