Monomers
Isoprene
Identifiers
IUPAC name
2-methylbuta-1,3-diene
InchI
InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
InchI Key
RRHGJUQNOFWUDK-UHFFFAOYSA-N
SMILES
C=CC(=C)C
Canonical SMILES
CC(=C)C=C
Isomeric SMILES
CC(=C)C=C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H8
Heavy Atom Count
5
Molecular Weight
68.119
Exact Molecular Weight
68.0626
Valence Electrons
28
Radical Electrons
0
tPSA
0.0
MolLogP
1.7485
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
13 12 0 0 0 0 0 0 0 0999 V2000
-1.4656 -0.9775 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1289 -0.1344 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2317 0.3378 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5672 1.1876 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2256 -0.1655 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7670 -1.3609 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4908 -1.3097 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8529 0.2125 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 1.5186 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5648 1.5737 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7684 -0.0385 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1741 0.3988 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 -1.2424 0.4418 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
3 5 1 0
1 6 1 0
1 7 1 0
2 8 1 0
4 9 1 0
4 10 1 0
5 11 1 0
5 12 1 0
5 13 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers