6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

C32H52O — CID 22384930

About 6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 22384930) has the molecular formula C32H52O and a molecular weight of 452.77 g/mol. Its IUPAC name is 6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 22384930
• Molecular Formula: C32H52O
• Molecular Weight: 452.77 g/mol
• Exact Mass: 452.40
• IUPAC Name: 6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCCc1ccc2c(c1)CCC(C1CCC3CC(OCCCCC)CCC3C1)C2
• InChI: InChI=1S/C32H52O/c1-3-5-7-8-9-11-25-12-13-27-22-28(15-14-26(27)21-25)29-16-17-31-24-32(19-18-30(31)23-29)33-20-10-6-4-2/h12-13,21,28-32H,3-11,14-20,22-24H2,1-2H3
• InChIKey: RTGWISMCKJRZBP-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.77
LogP ≤ 5	9.10
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 6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 22384930) is 6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is CCCCCCCc1ccc2c(c1)CCC(C1CCC3CC(OCCCCC)CCC3C1)C2.

What is the InChIKey of 6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The InChIKey is RTGWISMCKJRZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O/c1-3-5-7-8-9-11-25-12-13-27-22-28(15-14-26(27)21-25)29-16-17-31-24-32(19-18-30(31)23-29)33-20-10-6-4-2/h12-13,21,28-32H,3-11,14-20,22-24H2,1-2H3.

What are the key properties of 6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 452.77 g/mol, XLogP of 9.10, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 22384930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).