2-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C30H46F2O — CID 139870011

About 2-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870011) has the molecular formula C30H46F2O and a molecular weight of 460.69 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139870011
• Molecular Formula: C30H46F2O
• Molecular Weight: 460.69 g/mol
• Exact Mass: 460.35
• IUPAC Name: 2-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCCCC1CCC2CC(C3CCC(c4ccc(OC(F)F)cc4)CC3)CCC2C1
• InChI: InChI=1S/C30H46F2O/c1-2-3-4-5-6-7-22-8-9-28-21-27(15-14-26(28)20-22)25-12-10-23(11-13-25)24-16-18-29(19-17-24)33-30(31)32/h16-19,22-23,25-28,30H,2-15,20-21H2,1H3
• InChIKey: RMMMSBCCDUVWGD-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.69
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870011) is 2-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCCC1CCC2CC(C3CCC(c4ccc(OC(F)F)cc4)CC3)CCC2C1.

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

The InChIKey is RMMMSBCCDUVWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F2O/c1-2-3-4-5-6-7-22-8-9-28-21-27(15-14-26(28)20-22)25-12-10-23(11-13-25)24-16-18-29(19-17-24)33-30(31)32/h16-19,22-23,25-28,30H,2-15,20-21H2,1H3.

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

2-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 460.69 g/mol, XLogP of 9.75, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).