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
1.3135 -1.2164 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7289 -0.1047 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6873 0.1136 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3170 1.2102 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7431 -1.9744 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3635 -1.4038 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2675 0.6716 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2684 -0.6549 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3655 1.3718 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7785 1.9871 0.7838 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