2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C32H42 — CID 22383110

About 2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22383110) has the molecular formula C32H42 and a molecular weight of 426.69 g/mol. Its IUPAC name is 2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 22383110
• Molecular Formula: C32H42
• Molecular Weight: 426.69 g/mol
• Exact Mass: 426.33
• IUPAC Name: 2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCC1CCC2CC(c3ccc(C#Cc4ccc(CCC)cc4)cc3)CCC2C1
• InChI: InChI=1S/C32H42/c1-3-5-6-8-28-17-20-32-24-31(22-21-30(32)23-28)29-18-15-27(16-19-29)14-13-26-11-9-25(7-4-2)10-12-26/h9-12,15-16,18-19,28,30-32H,3-8,17,20-24H2,1-2H3
• InChIKey: VMJZMKSMAZRKAN-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.69
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22383110) is 2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCC1CCC2CC(c3ccc(C#Cc4ccc(CCC)cc4)cc3)CCC2C1.

What is the InChIKey of 2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is VMJZMKSMAZRKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42/c1-3-5-6-8-28-17-20-32-24-31(22-21-30(32)23-28)29-18-15-27(16-19-29)14-13-26-11-9-25(7-4-2)10-12-26/h9-12,15-16,18-19,28,30-32H,3-8,17,20-24H2,1-2H3.

What are the key properties of 2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 426.69 g/mol, XLogP of 8.92, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22383110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).