tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate

C34H46O8 — CID 123447556

About tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate

tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate (PubChem CID 123447556) has the molecular formula C34H46O8 and a molecular weight of 582.73 g/mol. Its IUPAC name is tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate
• PubChem CID: 123447556
• Molecular Formula: C34H46O8
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.32
• IUPAC Name: tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate
• SMILES: C=C(CCC(=C)OCCCc1ccc(OC(=O)OC(C)(C)C)cc1)OCCCc1ccc(OC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C34H46O8/c1-25(37-23-9-11-27-15-19-29(20-16-27)39-31(35)41-33(3,4)5)13-14-26(2)38-24-10-12-28-17-21-30(22-18-28)40-32(36)42-34(6,7)8/h15-22H,1-2,9-14,23-24H2,3-8H3
• InChIKey: RGURRNGBLAYAJK-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate?

The IUPAC name of tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate (CID 123447556) is tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate.

What is the SMILES notation for tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate?

The canonical SMILES for tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate is C=C(CCC(=C)OCCCc1ccc(OC(=O)OC(C)(C)C)cc1)OCCCc1ccc(OC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate?

The InChIKey is RGURRNGBLAYAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O8/c1-25(37-23-9-11-27-15-19-29(20-16-27)39-31(35)41-33(3,4)5)13-14-26(2)38-24-10-12-28-17-21-30(22-18-28)40-32(36)42-34(6,7)8/h15-22H,1-2,9-14,23-24H2,3-8H3.

What are the key properties of tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate?

tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate has a molecular weight of 582.73 g/mol, XLogP of 8.72, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate is sourced from PubChem (CID 123447556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).