N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide

C44H89NO5 — CID 90710821

About N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide

N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide (PubChem CID 90710821) has the molecular formula C44H89NO5 and a molecular weight of 712.20 g/mol. Its IUPAC name is N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide.

Molecular Properties

• Compound Name: N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide
• PubChem CID: 90710821
• Molecular Formula: C44H89NO5
• Molecular Weight: 712.20 g/mol
• Exact Mass: 711.67
• IUPAC Name: N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide
• SMILES: CCCCCCCCCCCCCCCCCCOC(CCNC(=O)C(C)(CC)OCCC(C)(CC)OC)COCCCCCCCCCC
• InChI: InChI=1S/C44H89NO5/c1-8-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-38-49-41(40-48-37-32-30-28-19-17-15-13-9-2)34-36-45-42(46)44(6,11-4)50-39-35-43(5,10-3)47-7/h41H,8-40H2,1-7H3,(H,45,46)
• InChIKey: NWVWLKQSCLKZIU-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.20
LogP ≤ 5	12.69
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 N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide?

The IUPAC name of N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide (CID 90710821) is N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide.

What is the SMILES notation for N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide?

The canonical SMILES for N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide is CCCCCCCCCCCCCCCCCCOC(CCNC(=O)C(C)(CC)OCCC(C)(CC)OC)COCCCCCCCCCC.

What is the InChIKey of N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide?

The InChIKey is NWVWLKQSCLKZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H89NO5/c1-8-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-38-49-41(40-48-37-32-30-28-19-17-15-13-9-2)34-36-45-42(46)44(6,11-4)50-39-35-43(5,10-3)47-7/h41H,8-40H2,1-7H3,(H,45,46).

What are the key properties of N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide?

N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide has a molecular weight of 712.20 g/mol, XLogP of 12.69, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide is sourced from PubChem (CID 90710821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).