1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane

C27H47NO2 — CID 163403270

About 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane

1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane (PubChem CID 163403270) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane.

Molecular Properties

• Compound Name: 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane
• PubChem CID: 163403270
• Molecular Formula: C27H47NO2
• Molecular Weight: 417.68 g/mol
• Exact Mass: 417.36
• IUPAC Name: 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane
• SMILES: CC.CCC(C)(C)Oc1ccc(C(C)(C)CC(C=C(C)C)N2CCC(O)CC2)cc1
• InChI: InChI=1S/C25H41NO2.C2H6/c1-8-25(6,7)28-23-11-9-20(10-12-23)24(4,5)18-21(17-19(2)3)26-15-13-22(27)14-16-26;1-2/h9-12,17,21-22,27H,8,13-16,18H2,1-7H3;1-2H3
• InChIKey: QZWHXYWLPHGVCI-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.68
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
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 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane?

The IUPAC name of 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane (CID 163403270) is 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane.

What is the SMILES notation for 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane?

The canonical SMILES for 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane is CC.CCC(C)(C)Oc1ccc(C(C)(C)CC(C=C(C)C)N2CCC(O)CC2)cc1.

What is the InChIKey of 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane?

The InChIKey is QZWHXYWLPHGVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO2.C2H6/c1-8-25(6,7)28-23-11-9-20(10-12-23)24(4,5)18-21(17-19(2)3)26-15-13-22(27)14-16-26;1-2/h9-12,17,21-22,27H,8,13-16,18H2,1-7H3;1-2H3.

What are the key properties of 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane?

1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane has a molecular weight of 417.68 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane is sourced from PubChem (CID 163403270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).