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
-1.7589 0.3399 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6290 -0.3333 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 0.3234 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 -0.3367 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6934 -0.1277 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7420 1.3685 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5868 -1.3811 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 1.3620 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6694 0.1573 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7843 -1.3722 -0.1809 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