9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane

C28H45NO2 — CID 142475126

About 9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane

9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 142475126) has the molecular formula C28H45NO2 and a molecular weight of 427.67 g/mol. Its IUPAC name is 9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane
• PubChem CID: 142475126
• Molecular Formula: C28H45NO2
• Molecular Weight: 427.67 g/mol
• Exact Mass: 427.35
• IUPAC Name: 9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane
• SMILES: CC(C)=CC(CC(C)(C)c1ccc(OC(C)(C)C)cc1)N1CCC2(CCOCC2)CC1
• InChI: InChI=1S/C28H45NO2/c1-22(2)20-24(29-16-12-28(13-17-29)14-18-30-19-15-28)21-27(6,7)23-8-10-25(11-9-23)31-26(3,4)5/h8-11,20,24H,12-19,21H2,1-7H3
• InChIKey: GWPDRNXQRILTBP-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.67
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?

The IUPAC name of 9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane (CID 142475126) is 9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane.

What is the SMILES notation for 9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?

The canonical SMILES for 9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane is CC(C)=CC(CC(C)(C)c1ccc(OC(C)(C)C)cc1)N1CCC2(CCOCC2)CC1.

What is the InChIKey of 9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?

The InChIKey is GWPDRNXQRILTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO2/c1-22(2)20-24(29-16-12-28(13-17-29)14-18-30-19-15-28)21-27(6,7)23-8-10-25(11-9-23)31-26(3,4)5/h8-11,20,24H,12-19,21H2,1-7H3.

What are the key properties of 9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?

9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 427.67 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 142475126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).