4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide

C49H99NO5 — CID 91111597

About 4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide

4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide (PubChem CID 91111597) has the molecular formula C49H99NO5 and a molecular weight of 782.33 g/mol. Its IUPAC name is 4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide.

Molecular Properties

• Compound Name: 4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide
• PubChem CID: 91111597
• Molecular Formula: C49H99NO5
• Molecular Weight: 782.33 g/mol
• Exact Mass: 781.75
• IUPAC Name: 4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide
• SMILES: CCCCCCCCCCCCCCCCCCOC(CCNC(=O)CC(C)C(C)OCCC(C)(CC)OC)COCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H99NO5/c1-8-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-41-55-47(44-53-40-35-33-31-29-27-22-20-18-16-14-12-9-2)37-39-50-48(51)43-45(4)46(5)54-42-38-49(6,10-3)52-7/h45-47H,8-44H2,1-7H3,(H,50,51)
• InChIKey: GIDZFJZEVYLZPM-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 45
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.33
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide?

The IUPAC name of 4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide (CID 91111597) is 4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide.

What is the SMILES notation for 4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide?

The canonical SMILES for 4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide is CCCCCCCCCCCCCCCCCCOC(CCNC(=O)CC(C)C(C)OCCC(C)(CC)OC)COCCCCCCCCCCCCCC.

What is the InChIKey of 4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide?

The InChIKey is GIDZFJZEVYLZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H99NO5/c1-8-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-41-55-47(44-53-40-35-33-31-29-27-22-20-18-16-14-12-9-2)37-39-50-48(51)43-45(4)46(5)54-42-38-49(6,10-3)52-7/h45-47H,8-44H2,1-7H3,(H,50,51).

What are the key properties of 4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide?

4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide has a molecular weight of 782.33 g/mol, XLogP of 14.49, 45 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide is sourced from PubChem (CID 91111597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).