4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate

C39H46O9 — CID 58261133

About 4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate

4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate (PubChem CID 58261133) has the molecular formula C39H46O9 and a molecular weight of 658.79 g/mol. Its IUPAC name is 4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
• PubChem CID: 58261133
• Molecular Formula: C39H46O9
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.31
• IUPAC Name: 4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
• SMILES: CCC1(COCCOc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(C(=O)OC5CC(C)CCC5C(C)C)cc4)cc3)cc2)COC1
• InChI: InChI=1S/C39H46O9/c1-5-39(24-44-25-39)23-43-20-21-45-31-13-11-30(12-14-31)37(41)47-33-17-15-32(16-18-33)46-36(40)28-7-9-29(10-8-28)38(42)48-35-22-27(4)6-19-34(35)26(2)3/h7-18,26-27,34-35H,5-6,19-25H2,1-4H3
• InChIKey: BOKYTDZGWAYCPQ-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate?

The IUPAC name of 4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate (CID 58261133) is 4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate?

The canonical SMILES for 4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate is CCC1(COCCOc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(C(=O)OC5CC(C)CCC5C(C)C)cc4)cc3)cc2)COC1.

What is the InChIKey of 4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate?

The InChIKey is BOKYTDZGWAYCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O9/c1-5-39(24-44-25-39)23-43-20-21-45-31-13-11-30(12-14-31)37(41)47-33-17-15-32(16-18-33)46-36(40)28-7-9-29(10-8-28)38(42)48-35-22-27(4)6-19-34(35)26(2)3/h7-18,26-27,34-35H,5-6,19-25H2,1-4H3.

What are the key properties of 4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate?

4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate has a molecular weight of 658.79 g/mol, XLogP of 7.56, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 58261133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).