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
1.3070 -0.5101 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 0.2447 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 -0.2425 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3188 0.5129 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9703 -1.4782 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2350 -0.1358 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0052 1.2288 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 -1.2232 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9276 1.4622 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2520 0.1412 1.4921 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