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
-1.6982 -0.0983 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 0.4112 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5142 -0.3885 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7045 0.0784 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9180 -1.1197 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4536 0.5001 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3154 1.4605 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2931 -1.4111 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9348 1.0956 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4498 -0.5281 1.0127 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