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
-1.5339 0.7128 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6856 0.0766 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6857 -0.0733 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5328 -0.7078 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5462 0.8293 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2394 1.1132 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0080 -0.3149 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0036 0.3169 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 -0.8539 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2254 -1.0990 1.4995 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