[4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate

C52H76O9 — CID 145376255

About [4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate

[4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate (PubChem CID 145376255) has the molecular formula C52H76O9 and a molecular weight of 845.17 g/mol. Its IUPAC name is [4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate
• PubChem CID: 145376255
• Molecular Formula: C52H76O9
• Molecular Weight: 845.17 g/mol
• Exact Mass: 844.55
• IUPAC Name: [4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate
• SMILES: CCCCc1cc(C(CC(C)c2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)cc2C)c2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)cc2C)c(C)cc1OC(=O)OC(C)(C)C
• InChI: InChI=1S/C52H76O9/c1-21-22-23-35-28-37(33(4)25-42(35)56-45(53)59-50(12,13)14)39(38-30-41(49(9,10)11)44(27-34(38)5)58-47(55)61-52(18,19)20)24-31(2)36-29-40(48(6,7)8)43(26-32(36)3)57-46(54)60-51(15,16)17/h25-31,39H,21-24H2,1-20H3
• InChIKey: IPNGKAKVMJCKQB-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.17
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate?

The IUPAC name of [4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate (CID 145376255) is [4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate.

What is the SMILES notation for [4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate?

The canonical SMILES for [4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate is CCCCc1cc(C(CC(C)c2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)cc2C)c2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)cc2C)c(C)cc1OC(=O)OC(C)(C)C.

What is the InChIKey of [4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate?

The InChIKey is IPNGKAKVMJCKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76O9/c1-21-22-23-35-28-37(33(4)25-42(35)56-45(53)59-50(12,13)14)39(38-30-41(49(9,10)11)44(27-34(38)5)58-47(55)61-52(18,19)20)24-31(2)36-29-40(48(6,7)8)43(26-32(36)3)57-46(54)60-51(15,16)17/h25-31,39H,21-24H2,1-20H3.

What are the key properties of [4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate?

[4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate has a molecular weight of 845.17 g/mol, XLogP of 14.82, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate is sourced from PubChem (CID 145376255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).