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
1.7546 0.1759 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4967 -0.0413 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 0.0453 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7474 -0.1749 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 0.4127 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 0.1146 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1682 -0.2823 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1803 0.2882 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0156 -0.4120 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 -0.1261 -0.9944 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