[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate

C37H44O9 — CID 102071878

About [4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate

[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate (PubChem CID 102071878) has the molecular formula C37H44O9 and a molecular weight of 632.75 g/mol. Its IUPAC name is [4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate.

Molecular Properties

• Compound Name: [4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
• PubChem CID: 102071878
• Molecular Formula: C37H44O9
• Molecular Weight: 632.75 g/mol
• Exact Mass: 632.30
• IUPAC Name: [4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
• SMILES: CCCCCCOC(=O)C(C)OC(=O)C(C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCC)cc3)cc2)cc1
• InChI: InChI=1S/C37H44O9/c1-5-7-9-11-25-43-34(38)26(3)44-35(39)27(4)45-36(40)31-18-22-33(23-19-31)46-37(41)30-14-12-28(13-15-30)29-16-20-32(21-17-29)42-24-10-8-6-2/h12-23,26-27H,5-11,24-25H2,1-4H3
• InChIKey: VCEFBPLDMAAHJX-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.75
LogP ≤ 5	7.74
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-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate?

The IUPAC name of [4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate (CID 102071878) is [4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate.

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

The canonical SMILES for [4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate is CCCCCCOC(=O)C(C)OC(=O)C(C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCC)cc3)cc2)cc1.

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

The InChIKey is VCEFBPLDMAAHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O9/c1-5-7-9-11-25-43-34(38)26(3)44-35(39)27(4)45-36(40)31-18-22-33(23-19-31)46-37(41)30-14-12-28(13-15-30)29-16-20-32(21-17-29)42-24-10-8-6-2/h12-23,26-27H,5-11,24-25H2,1-4H3.

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

[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate has a molecular weight of 632.75 g/mol, XLogP of 7.74, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate is sourced from PubChem (CID 102071878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).