6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate

C40H48O9 — CID 58019659

About 6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate

6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate (PubChem CID 58019659) has the molecular formula C40H48O9 and a molecular weight of 672.82 g/mol. Its IUPAC name is 6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate.

Molecular Properties

• Compound Name: 6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
• PubChem CID: 58019659
• Molecular Formula: C40H48O9
• Molecular Weight: 672.82 g/mol
• Exact Mass: 672.33
• IUPAC Name: 6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCCCCCOC(=O)CCC)cc3)cc2)cc1
• InChI: InChI=1S/C40H48O9/c1-4-13-37(41)46-27-10-6-8-12-29-48-39(43)33-16-14-31(15-17-33)32-18-24-36(25-19-32)49-40(44)34-20-22-35(23-21-34)45-26-9-5-7-11-28-47-38(42)30(2)3/h14-25H,2,4-13,26-29H2,1,3H3
• InChIKey: PNMOXYTYRUEJGH-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.82
LogP ≤ 5	8.69
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate?

The IUPAC name of 6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate (CID 58019659) is 6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate.

What is the SMILES notation for 6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate?

The canonical SMILES for 6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCCCCCOC(=O)CCC)cc3)cc2)cc1.

What is the InChIKey of 6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate?

The InChIKey is PNMOXYTYRUEJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O9/c1-4-13-37(41)46-27-10-6-8-12-29-48-39(43)33-16-14-31(15-17-33)32-18-24-36(25-19-32)49-40(44)34-20-22-35(23-21-34)45-26-9-5-7-11-28-47-38(42)30(2)3/h14-25H,2,4-13,26-29H2,1,3H3.

What are the key properties of 6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate?

6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate has a molecular weight of 672.82 g/mol, XLogP of 8.69, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 58019659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).