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
1.6585 -0.6495 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7079 0.1931 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6872 -0.1980 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6622 0.6398 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6811 -0.3266 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3939 -1.6534 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9781 1.2029 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9132 -1.2088 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7012 0.3443 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4556 1.6562 0.5693 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