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
1.7234 0.3186 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5975 -0.3463 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5794 0.3248 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 -0.3186 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6331 -0.1418 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 1.3637 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 -1.3751 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 1.3602 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6245 0.1747 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8440 -1.3603 -0.0707 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