8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid

C48H86O6 — CID 129273042

About 8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid

8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid (PubChem CID 129273042) has the molecular formula C48H86O6 and a molecular weight of 759.21 g/mol. Its IUPAC name is 8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid.

Molecular Properties

• Compound Name: 8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid
• PubChem CID: 129273042
• Molecular Formula: C48H86O6
• Molecular Weight: 759.21 g/mol
• Exact Mass: 758.64
• IUPAC Name: 8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid
• SMILES: CCCCCCC1C=CC(CCCCCCCC(=O)O)C2C(CCCCCCCC(=O)O)C(CCCCCCCC(=O)O)C(CC)C(CCCCCC)C12
• InChI: InChI=1S/C48H86O6/c1-4-7-9-20-28-38-36-37-39(29-21-14-11-17-25-33-44(49)50)48-43(32-24-16-13-19-27-35-46(53)54)41(30-23-15-12-18-26-34-45(51)52)40(6-3)42(47(38)48)31-22-10-8-5-2/h36-43,47-48H,4-35H2,1-3H3,(H,49,50)(H,51,52)(H,53,54)
• InChIKey: LQLGXKUDNIAQNM-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.21
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid?

The IUPAC name of 8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid (CID 129273042) is 8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid.

What is the SMILES notation for 8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid?

The canonical SMILES for 8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid is CCCCCCC1C=CC(CCCCCCCC(=O)O)C2C(CCCCCCCC(=O)O)C(CCCCCCCC(=O)O)C(CC)C(CCCCCC)C12.

What is the InChIKey of 8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid?

The InChIKey is LQLGXKUDNIAQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86O6/c1-4-7-9-20-28-38-36-37-39(29-21-14-11-17-25-33-44(49)50)48-43(32-24-16-13-19-27-35-46(53)54)41(30-23-15-12-18-26-34-45(51)52)40(6-3)42(47(38)48)31-22-10-8-5-2/h36-43,47-48H,4-35H2,1-3H3,(H,49,50)(H,51,52)(H,53,54).

What are the key properties of 8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid?

8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid has a molecular weight of 759.21 g/mol, XLogP of 14.30, 35 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid is sourced from PubChem (CID 129273042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).