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
0.9665 -1.4831 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1267 -0.6124 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 0.5898 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 1.4784 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4643 -1.3189 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2024 -2.4172 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3758 -0.7644 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 0.7924 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1635 2.3821 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4938 1.3534 1.0495 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