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
1.7073 -0.1955 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5929 -0.3334 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6306 0.3839 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6944 0.1830 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7998 0.4540 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 -0.7651 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 -1.0139 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6144 1.0583 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 0.7260 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 -0.4973 1.3996 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