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
-1.7928 0.0580 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5962 0.2831 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6058 -0.2881 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7945 -0.0535 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 0.4755 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8832 -0.5575 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4841 0.9081 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5092 -0.9082 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8584 0.5683 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6537 -0.4857 0.5814 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