propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid

C28H39NO4 — CID 142170865

About propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid

propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid (PubChem CID 142170865) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid
• PubChem CID: 142170865
• Molecular Formula: C28H39NO4
• Molecular Weight: 453.62 g/mol
• Exact Mass: 453.29
• IUPAC Name: propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid
• SMILES: CCC.CCCCCc1cc2c(cc1C(=O)Oc1ccc(C(=O)O)nc1)C(C)(C)CCC2C
• InChI: InChI=1S/C25H31NO4.C3H8/c1-5-6-7-8-17-13-19-16(2)11-12-25(3,4)21(19)14-20(17)24(29)30-18-9-10-22(23(27)28)26-15-18;1-3-2/h9-10,13-16H,5-8,11-12H2,1-4H3,(H,27,28);3H2,1-2H3
• InChIKey: ASQQZCGJULFVEX-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.62
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid?

The IUPAC name of propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid (CID 142170865) is propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid.

What is the SMILES notation for propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid?

The canonical SMILES for propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid is CCC.CCCCCc1cc2c(cc1C(=O)Oc1ccc(C(=O)O)nc1)C(C)(C)CCC2C.

What is the InChIKey of propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid?

The InChIKey is ASQQZCGJULFVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4.C3H8/c1-5-6-7-8-17-13-19-16(2)11-12-25(3,4)21(19)14-20(17)24(29)30-18-9-10-22(23(27)28)26-15-18;1-3-2/h9-10,13-16H,5-8,11-12H2,1-4H3,(H,27,28);3H2,1-2H3.

What are the key properties of propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid?

propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid has a molecular weight of 453.62 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propane;5-(5,8,8-trimethyl-3-pentyl-6,7-dihydro-5H-naphthalene-2-carbonyl)oxypyridine-2-carboxylic acid is sourced from PubChem (CID 142170865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).