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
1.4981 0.1066 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7041 -0.0142 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7331 0.0161 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 -0.1078 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 0.2308 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5689 0.0824 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1281 -0.1366 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1730 0.1370 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5529 -0.0833 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 -0.2309 1.9762 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