[4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate

C40H44O12 — CID 59702738

About [4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate

[4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate (PubChem CID 59702738) has the molecular formula C40H44O12 and a molecular weight of 716.78 g/mol. Its IUPAC name is [4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate.

Molecular Properties

• Compound Name: [4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
• PubChem CID: 59702738
• Molecular Formula: C40H44O12
• Molecular Weight: 716.78 g/mol
• Exact Mass: 716.28
• IUPAC Name: [4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
• SMILES: C=CC(=O)OCCCCC(=O)Oc1cc(OC(=O)c2ccc(OCC3(CC)COC3)cc2)ccc1OC(=O)c1ccc(OCC2(CC)COC2)cc1
• InChI: InChI=1S/C40H44O12/c1-4-35(41)47-20-8-7-9-36(42)51-34-21-32(50-37(43)28-10-14-30(15-11-28)48-26-39(5-2)22-45-23-39)18-19-33(34)52-38(44)29-12-16-31(17-13-29)49-27-40(6-3)24-46-25-40/h4,10-19,21H,1,5-9,20,22-27H2,2-3H3
• InChIKey: DHLMODCHKQLQNM-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.78
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?

The IUPAC name of [4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate (CID 59702738) is [4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate.

What is the SMILES notation for [4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?

The canonical SMILES for [4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate is C=CC(=O)OCCCCC(=O)Oc1cc(OC(=O)c2ccc(OCC3(CC)COC3)cc2)ccc1OC(=O)c1ccc(OCC2(CC)COC2)cc1.

What is the InChIKey of [4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?

The InChIKey is DHLMODCHKQLQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O12/c1-4-35(41)47-20-8-7-9-36(42)51-34-21-32(50-37(43)28-10-14-30(15-11-28)48-26-39(5-2)22-45-23-39)18-19-33(34)52-38(44)29-12-16-31(17-13-29)49-27-40(6-3)24-46-25-40/h4,10-19,21H,1,5-9,20,22-27H2,2-3H3.

What are the key properties of [4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate?

[4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate has a molecular weight of 716.78 g/mol, XLogP of 6.54, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy-3-(5-prop-2-enoyloxypentanoyloxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate is sourced from PubChem (CID 59702738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).