2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C29H46 — CID 139867836

About 2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867836) has the molecular formula C29H46 and a molecular weight of 394.69 g/mol. Its IUPAC name is 2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139867836
• Molecular Formula: C29H46
• Molecular Weight: 394.69 g/mol
• Exact Mass: 394.36
• IUPAC Name: 2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCCC1CCC2CC(C3CCC(c4ccc(C)cc4)CC3)CCC2C1
• InChI: InChI=1S/C29H46/c1-3-4-5-6-7-23-10-13-29-21-28(19-18-27(29)20-23)26-16-14-25(15-17-26)24-11-8-22(2)9-12-24/h8-9,11-12,23,25-29H,3-7,10,13-21H2,1-2H3
• InChIKey: XPRBFTSJGQZJQI-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.69
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867836) is 2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCC1CCC2CC(C3CCC(c4ccc(C)cc4)CC3)CCC2C1.

What is the InChIKey of 2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is XPRBFTSJGQZJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46/c1-3-4-5-6-7-23-10-13-29-21-28(19-18-27(29)20-23)26-16-14-25(15-17-26)24-11-8-22(2)9-12-24/h8-9,11-12,23,25-29H,3-7,10,13-21H2,1-2H3.

What are the key properties of 2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 394.69 g/mol, XLogP of 9.07, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).