[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate

C42H54O10 — CID 102214597

About [4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate

[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate (PubChem CID 102214597) has the molecular formula C42H54O10 and a molecular weight of 718.88 g/mol. Its IUPAC name is [4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate.

Molecular Properties

• Compound Name: [4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
• PubChem CID: 102214597
• Molecular Formula: C42H54O10
• Molecular Weight: 718.88 g/mol
• Exact Mass: 718.37
• IUPAC Name: [4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
• SMILES: CCC1(COCCCCCOc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCOCC5(CC)COC5)cc4)cc3)cc2)COC1
• InChI: InChI=1S/C42H54O10/c1-3-41(29-47-30-41)27-45-23-7-5-9-25-49-35-15-11-33(12-16-35)39(43)51-37-19-21-38(22-20-37)52-40(44)34-13-17-36(18-14-34)50-26-10-6-8-24-46-28-42(4-2)31-48-32-42/h11-22H,3-10,23-32H2,1-2H3
• InChIKey: BYLGDYFQHDAJFW-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.88
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate?

The IUPAC name of [4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate (CID 102214597) is [4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate.

What is the SMILES notation for [4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate?

The canonical SMILES for [4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate is CCC1(COCCCCCOc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCOCC5(CC)COC5)cc4)cc3)cc2)COC1.

What is the InChIKey of [4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate?

The InChIKey is BYLGDYFQHDAJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O10/c1-3-41(29-47-30-41)27-45-23-7-5-9-25-49-35-15-11-33(12-16-35)39(43)51-37-19-21-38(22-20-37)52-40(44)34-13-17-36(18-14-34)50-26-10-6-8-24-46-28-42(4-2)31-48-32-42/h11-22H,3-10,23-32H2,1-2H3.

What are the key properties of [4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate?

[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate has a molecular weight of 718.88 g/mol, XLogP of 8.11, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate is sourced from PubChem (CID 102214597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).