3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline

C11H17N — CID 91066963

IUPAC3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline
SMILESC=C1CNC2CC(=C)CCC2C1
InChIInChI=1S/C11H17N/c1-8-3-4-10-5-9(2)7-12-11(10)6-8/h10-12H,1-7H2
InChIKeyLGWLVJRPPVNHAN-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.26
Rot. Bonds

About 3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline

3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline (PubChem CID 91066963) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline.

Molecular Properties

Compound Name3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline
PubChem CID91066963
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline
SMILESC=C1CNC2CC(=C)CCC2C1
InChIInChI=1S/C11H17N/c1-8-3-4-10-5-9(2)7-12-11(10)6-8/h10-12H,1-7H2
InChIKeyLGWLVJRPPVNHAN-UHFFFAOYSA-N
XLogP2.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline?
The IUPAC name of 3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline (CID 91066963) is 3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline.
What is the SMILES notation for 3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline?
The canonical SMILES for 3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline is C=C1CNC2CC(=C)CCC2C1.
What is the InChIKey of 3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline?
The InChIKey is LGWLVJRPPVNHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-8-3-4-10-5-9(2)7-12-11(10)6-8/h10-12H,1-7H2.
What are the key properties of 3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline?
3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline has a molecular weight of 163.26 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylidene-1,2,4,4a,5,6,8,8a-octahydroquinoline is sourced from PubChem (CID 91066963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).