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
-1.0936 1.4167 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4276 0.3437 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4355 -0.3659 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1130 -1.4428 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7296 1.9352 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0286 1.8152 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5301 -0.0108 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4868 0.0560 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7252 -1.9118 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0489 -1.8356 -0.6951 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