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
-1.3083 1.1362 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3603 0.5991 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3630 -0.6006 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 -1.1182 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8295 2.0266 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5220 0.6475 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1055 1.0495 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1050 -1.0483 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 -2.0076 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5647 -0.6841 -1.5290 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