[4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate

C39H46O9 — CID 101265051

About [4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate

[4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate (PubChem CID 101265051) has the molecular formula C39H46O9 and a molecular weight of 658.79 g/mol. Its IUPAC name is [4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate.

Molecular Properties

• Compound Name: [4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate
• PubChem CID: 101265051
• Molecular Formula: C39H46O9
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.31
• IUPAC Name: [4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate
• SMILES: CCCCCCCCC(=O)c1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(=O)OC(C)C(=O)OCCCC)cc3)cc2)cc1
• InChI: InChI=1S/C39H46O9/c1-5-7-9-10-11-12-13-35(40)31-18-14-29(15-19-31)30-16-20-32(21-17-30)39(44)48-34-24-22-33(23-25-34)38(43)47-28(4)37(42)46-27(3)36(41)45-26-8-6-2/h14-25,27-28H,5-13,26H2,1-4H3
• InChIKey: ITVFEQDDMBTLTC-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate?

The IUPAC name of [4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate (CID 101265051) is [4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate.

What is the SMILES notation for [4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate?

The canonical SMILES for [4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate is CCCCCCCCC(=O)c1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(=O)OC(C)C(=O)OCCCC)cc3)cc2)cc1.

What is the InChIKey of [4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate?

The InChIKey is ITVFEQDDMBTLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O9/c1-5-7-9-10-11-12-13-35(40)31-18-14-29(15-19-31)30-16-20-32(21-17-30)39(44)48-34-24-22-33(23-25-34)38(43)47-28(4)37(42)46-27(3)36(41)45-26-8-6-2/h14-25,27-28H,5-13,26H2,1-4H3.

What are the key properties of [4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate?

[4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate has a molecular weight of 658.79 g/mol, XLogP of 8.33, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(1-butoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-nonanoylphenyl)benzoate is sourced from PubChem (CID 101265051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).