6-[2-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-2-carboxylic acid;6-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid

C85H113N3O12 — CID 161202077

About 6-[2-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-2-carboxylic acid;6-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid

6-[2-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-2-carboxylic acid;6-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid (PubChem CID 161202077) has the molecular formula C85H113N3O12 and a molecular weight of 1368.85 g/mol. Its IUPAC name is 6-[2-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-2-carboxylic acid;6-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-2-carboxylic acid;6-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid
• PubChem CID: 161202077
• Molecular Formula: C85H113N3O12
• Molecular Weight: 1368.85 g/mol
• Exact Mass: 1367.83
• IUPAC Name: 6-[2-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-2-carboxylic acid;6-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid
• SMILES: CCCCCCc1cc2c(cc1C(=O)OCCc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C.CCCCCc1cc2c(cc1C(=O)OCCc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C.CCCCCc1cc2c(cc1C(=O)OCCc1ccc(C(=O)O)nc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C29H39NO4.2C28H37NO4/c1-6-7-8-9-10-20-17-24-25(29(4,5)15-14-28(24,2)3)18-23(20)27(33)34-16-13-22-12-11-21(19-30-22)26(31)32;1-6-7-8-9-20-16-22-23(28(4,5)14-13-27(22,2)3)17-21(20)26(32)33-15-12-19-10-11-24(25(30)31)29-18-19;1-6-7-8-9-19-16-23-24(28(4,5)14-13-27(23,2)3)17-22(19)26(32)33-15-12-21-11-10-20(18-29-21)25(30)31/h11-12,17-19H,6-10,13-16H2,1-5H3,(H,31,32);2*10-11,16-18H,6-9,12-15H2,1-5H3,(H,30,31)
• InChIKey: UVCNRILELINQEU-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 229.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.85
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-2-carboxylic acid;6-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[2-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-2-carboxylic acid;6-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid (CID 161202077) is 6-[2-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-2-carboxylic acid;6-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[2-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-2-carboxylic acid;6-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[2-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-2-carboxylic acid;6-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid is CCCCCCc1cc2c(cc1C(=O)OCCc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C.CCCCCc1cc2c(cc1C(=O)OCCc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C.CCCCCc1cc2c(cc1C(=O)OCCc1ccc(C(=O)O)nc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 6-[2-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-2-carboxylic acid;6-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid?

The InChIKey is UVCNRILELINQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4.2C28H37NO4/c1-6-7-8-9-10-20-17-24-25(29(4,5)15-14-28(24,2)3)18-23(20)27(33)34-16-13-22-12-11-21(19-30-22)26(31)32;1-6-7-8-9-20-16-22-23(28(4,5)14-13-27(22,2)3)17-21(20)26(32)33-15-12-19-10-11-24(25(30)31)29-18-19;1-6-7-8-9-19-16-23-24(28(4,5)14-13-27(23,2)3)17-22(19)26(32)33-15-12-21-11-10-20(18-29-21)25(30)31/h11-12,17-19H,6-10,13-16H2,1-5H3,(H,31,32);2*10-11,16-18H,6-9,12-15H2,1-5H3,(H,30,31).

What are the key properties of 6-[2-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-2-carboxylic acid;6-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid?

6-[2-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-2-carboxylic acid;6-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid has a molecular weight of 1368.85 g/mol, XLogP of 19.17, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid;5-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-2-carboxylic acid;6-[2-(5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbonyl)oxyethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 161202077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).