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
-1.4966 0.6552 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5097 -0.1635 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 0.1866 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4816 -0.6599 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2840 0.4426 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5156 1.6153 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4957 -1.1253 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5110 1.1444 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2709 -0.4542 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5246 -1.6412 0.6110 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