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
1.6759 -0.9137 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 -0.0103 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3767 0.3566 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1931 1.2752 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7007 -0.3249 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5128 -1.4562 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 -1.1477 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1096 0.4889 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1066 1.5771 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9316 1.7564 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8122 -0.3105 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4363 -1.4090 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1600 0.1180 -2.0338 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