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
1.7247 0.0990 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4264 0.0678 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4369 -0.0664 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 -0.1009 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3812 0.1993 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2282 0.0320 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0199 0.1385 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0095 -0.1408 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1666 -0.0284 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3874 -0.2000 -1.2611 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