Temporary LOTUS id | LTS0128839 |
Name | Linalool, (+-)- |
Canonical SMILES | C=CC(C)(O)CCC=C(C)C |
2D SMILES | C=CC(C)(O)CCC=C(C)C |
IUPAC name | 3,7-dimethylocta-1,6-dien-3-ol |
InChI | InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 |
InChIKey | CDOSHBSSFJOMGT-UHFFFAOYSA-N |
Deep SMILES | could not be computed |
Murcko Framework | not applicable |
Pathway | Superclass | Class |
Terpenoids | Monoterpenoids | Acyclic monoterpenoids |
Total atom number | 29 |
Heavy atom number | 11 |
Bond count | 10 |
Number of carbons | 10 |
Minimal number of rings | 0 |
Maximal number of rings | 0 |
NP-likeness score | 1.59 |
Alogp | 2.74 |
Alogp2 | 7.48 |
Apol | 30.4043 |
Bpol | 19.6777 |
EccentricConnectivityIndexDescriptor | 109 |
FmfDescriptor | 0 |
Fsp3 | 0.6 |
FragmentComplexityDescriptor | 674.01 |
PetitjeanNumber | 0.4286 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 180 |
Xlogp | 2.468 |
ZagrebIndex | 46 |
TopoPSA | 20.23 |