2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate

C38H76O6 — CID 155277269

About 2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate

2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate (PubChem CID 155277269) has the molecular formula C38H76O6 and a molecular weight of 629.02 g/mol. Its IUPAC name is 2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate.

Molecular Properties

• Compound Name: 2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate
• PubChem CID: 155277269
• Molecular Formula: C38H76O6
• Molecular Weight: 629.02 g/mol
• Exact Mass: 628.56
• IUPAC Name: 2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate
• SMILES: CCC(C)OCCC(C)(C)C(C)(C)OC(C)CC(C)(C)C(C)(C)OCCC(C)(C)OCCOC(=O)C(CC(C)C)C(C)(C)C
• InChI: InChI=1S/C38H76O6/c1-19-29(4)40-22-20-34(9,10)38(17,18)44-30(5)27-35(11,12)37(15,16)43-23-21-36(13,14)42-25-24-41-32(39)31(26-28(2)3)33(6,7)8/h28-31H,19-27H2,1-18H3
• InChIKey: NYIXCTDAQLLLCT-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.02
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate?

The IUPAC name of 2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate (CID 155277269) is 2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate.

What is the SMILES notation for 2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate?

The canonical SMILES for 2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate is CCC(C)OCCC(C)(C)C(C)(C)OC(C)CC(C)(C)C(C)(C)OCCC(C)(C)OCCOC(=O)C(CC(C)C)C(C)(C)C.

What is the InChIKey of 2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate?

The InChIKey is NYIXCTDAQLLLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O6/c1-19-29(4)40-22-20-34(9,10)38(17,18)44-30(5)27-35(11,12)37(15,16)43-23-21-36(13,14)42-25-24-41-32(39)31(26-28(2)3)33(6,7)8/h28-31H,19-27H2,1-18H3.

What are the key properties of 2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate?

2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate has a molecular weight of 629.02 g/mol, XLogP of 10.05, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate is sourced from PubChem (CID 155277269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).