1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol

C34H41NO3 — CID 88968188

About 1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol

1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol (PubChem CID 88968188) has the molecular formula C34H41NO3 and a molecular weight of 511.71 g/mol. Its IUPAC name is 1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol
• PubChem CID: 88968188
• Molecular Formula: C34H41NO3
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.31
• IUPAC Name: 1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol
• SMILES: CCC(CC)(c1ccc(C#CC2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(CCOOC)nc2)c(C)c1
• InChI: InChI=1S/C34H41NO3/c1-6-34(7-2,29-12-10-27(25(3)22-29)16-20-33(36)18-8-9-19-33)30-13-15-32(26(4)23-30)28-11-14-31(35-24-28)17-21-38-37-5/h10-15,22-24,36H,6-9,17-19,21H2,1-5H3
• InChIKey: DWUWCQANBIBJAB-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 51.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol?

The IUPAC name of 1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol (CID 88968188) is 1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol.

What is the SMILES notation for 1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol?

The canonical SMILES for 1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol is CCC(CC)(c1ccc(C#CC2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(CCOOC)nc2)c(C)c1.

What is the InChIKey of 1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol?

The InChIKey is DWUWCQANBIBJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO3/c1-6-34(7-2,29-12-10-27(25(3)22-29)16-20-33(36)18-8-9-19-33)30-13-15-32(26(4)23-30)28-11-14-31(35-24-28)17-21-38-37-5/h10-15,22-24,36H,6-9,17-19,21H2,1-5H3.

What are the key properties of 1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol?

1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol has a molecular weight of 511.71 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 88968188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).