1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate

C36H49NO9 — CID 58030553

About 1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate

1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate (PubChem CID 58030553) has the molecular formula C36H49NO9 and a molecular weight of 639.79 g/mol. Its IUPAC name is 1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate.

Molecular Properties

• Compound Name: 1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate
• PubChem CID: 58030553
• Molecular Formula: C36H49NO9
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.34
• IUPAC Name: 1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate
• SMILES: CC(=O)Oc1ccc(OC(=O)c2ccc(OCCCCCCOC(=O)CCC(=O)OC3CC(C)(C)N(C)C(C)(C)C3)cc2)c(C)c1
• InChI: InChI=1S/C36H49NO9/c1-25-22-29(44-26(2)38)16-17-31(25)46-34(41)27-12-14-28(15-13-27)42-20-10-8-9-11-21-43-32(39)18-19-33(40)45-30-23-35(3,4)37(7)36(5,6)24-30/h12-17,22,30H,8-11,18-21,23-24H2,1-7H3
• InChIKey: NCZIMXPKSFYIOY-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 117.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate?

The IUPAC name of 1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate (CID 58030553) is 1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate.

What is the SMILES notation for 1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate?

The canonical SMILES for 1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate is CC(=O)Oc1ccc(OC(=O)c2ccc(OCCCCCCOC(=O)CCC(=O)OC3CC(C)(C)N(C)C(C)(C)C3)cc2)c(C)c1.

What is the InChIKey of 1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate?

The InChIKey is NCZIMXPKSFYIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49NO9/c1-25-22-29(44-26(2)38)16-17-31(25)46-34(41)27-12-14-28(15-13-27)42-20-10-8-9-11-21-43-32(39)18-19-33(40)45-30-23-35(3,4)37(7)36(5,6)24-30/h12-17,22,30H,8-11,18-21,23-24H2,1-7H3.

What are the key properties of 1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate?

1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate has a molecular weight of 639.79 g/mol, XLogP of 6.60, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate is sourced from PubChem (CID 58030553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).