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
-1.0530 -0.5493 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6272 -0.3238 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6405 0.3307 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0686 0.5573 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 -0.2707 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 -1.0384 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2260 -0.6280 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 0.6371 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 0.2492 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 1.0359 -1.5498 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