(4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C31H44 — CID 20809518

About (4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809518) has the molecular formula C31H44 and a molecular weight of 416.69 g/mol. Its IUPAC name is (4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: (4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 20809518
• Molecular Formula: C31H44
• Molecular Weight: 416.69 g/mol
• Exact Mass: 416.34
• IUPAC Name: (4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(CCC)cc4)cc3)CC[C@@H]2C1
• InChI: InChI=1S/C31H44/c1-3-5-6-7-9-25-12-15-31-23-30(21-20-29(31)22-25)28-18-16-27(17-19-28)26-13-10-24(8-4-2)11-14-26/h10-11,13-14,16-19,25,29-31H,3-9,12,15,20-23H2,1-2H3/t25?,29-,30-,31-/m1/s1
• InChIKey: LEMJINVSHNZIQJ-BBCLLFSUSA-N
• XLogP: 9.58
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.69
LogP ≤ 5	9.58
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 (4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of (4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809518) is (4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for (4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(CCC)cc4)cc3)CC[C@@H]2C1.

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

The InChIKey is LEMJINVSHNZIQJ-BBCLLFSUSA-N. The full InChI is InChI=1S/C31H44/c1-3-5-6-7-9-25-12-15-31-23-30(21-20-29(31)22-25)28-18-16-27(17-19-28)26-13-10-24(8-4-2)11-14-26/h10-11,13-14,16-19,25,29-31H,3-9,12,15,20-23H2,1-2H3/t25?,29-,30-,31-/m1/s1.

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

(4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 416.69 g/mol, XLogP of 9.58, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).