Temporary LOTUS id | LTS0104484 |
Name | Menthone |
Canonical SMILES | CC1CCC(C(C)C)C(=O)C1 |
2D SMILES | CC1CCC(C(C)C)C(=O)C1 |
IUPAC name | 5-methyl-2-(propan-2-yl)cyclohexan-1-one |
InChI | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3 |
InChIKey | NFLGAXVYCFJBMK-UHFFFAOYSA-N |
Deep SMILES | could not be computed |
Murcko Framework | C1CCCCC1 |
Pathway | Superclass | Class |
Terpenoids | Monoterpenoids | Menthane monoterpenoids |
Total atom number | 29 |
Heavy atom number | 11 |
Bond count | 11 |
Number of carbons | 10 |
Minimal number of rings | 1 |
Maximal number of rings | 1 |
NP-likeness score | 1.04 |
Alogp | 2.6 |
Alogp2 | 6.74 |
Apol | 30.4043 |
Bpol | 20.6357 |
EccentricConnectivityIndexDescriptor | 95 |
FmfDescriptor | 0.5455 |
Fsp3 | 0.9 |
FragmentComplexityDescriptor | 731.01 |
PetitjeanNumber | 0.5 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 150 |
Xlogp | 2.798 |
ZagrebIndex | 52 |
TopoPSA | 17.07 |