Secondary metabolite: 1 -Methyl-4-( 1 -methylethenyl) -cyclohexene(limonene)
Summary
Molecular formula: C10H16
SMILES: CC1=CC[C@@H](CC1)C(=C)CInChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1InChIKey: XMGQYMWWDOXHJM-JTQLQIEISA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like moleculesClass: Prenol lipids
Sub class: Monoterpenoids
Synonymous chemical names:1 -methyl-4-( 1 -methylethenyl) -cyclohexene(limonene)
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 136.24 |
| Log P | RDKit | 3.31 |
| Topological polar surface area (Å2) | RDKit | 0 |
| Number of hydrogen bond acceptors | RDKit | 0 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 10 |
| Number of heavy atoms | RDKit | 10 |
| Number of heteroatoms | RDKit | 0 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 1 |
| Stereochemical complexity | RDKit | 0.1 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 4 |
| Number of sp3 hybridized carbon atoms | RDKit | 6 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.6 |
| Shape complexity | RDKit | 0.6 |
| Number of rotatable bonds | SwissADME | 1 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 1 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 0 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 1 |
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