4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate

C32H34O8 — CID 58090260

About 4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate

4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate (PubChem CID 58090260) has the molecular formula C32H34O8 and a molecular weight of 546.62 g/mol. Its IUPAC name is 4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate
• PubChem CID: 58090260
• Molecular Formula: C32H34O8
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.23
• IUPAC Name: 4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate
• SMILES: CC1(CCOc2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(COCC5(C)COC5)cc4)cc3)cc2)COC1
• InChI: InChI=1S/C32H34O8/c1-31(18-36-19-31)15-16-38-26-11-13-28(14-12-26)40-30(34)25-7-5-24(6-8-25)29(33)39-27-9-3-23(4-10-27)17-35-20-32(2)21-37-22-32/h3-14H,15-22H2,1-2H3
• InChIKey: RXAVUHWBDJQCBI-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate?

The IUPAC name of 4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate (CID 58090260) is 4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate?

The canonical SMILES for 4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate is CC1(CCOc2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(COCC5(C)COC5)cc4)cc3)cc2)COC1.

What is the InChIKey of 4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate?

The InChIKey is RXAVUHWBDJQCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O8/c1-31(18-36-19-31)15-16-38-26-11-13-28(14-12-26)40-30(34)25-7-5-24(6-8-25)29(33)39-27-9-3-23(4-10-27)17-35-20-32(2)21-37-22-32/h3-14H,15-22H2,1-2H3.

What are the key properties of 4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate?

4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate has a molecular weight of 546.62 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 58090260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).