1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one

C30H61NO11 — CID 167420722

About 1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one

1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one (PubChem CID 167420722) has the molecular formula C30H61NO11 and a molecular weight of 611.81 g/mol. Its IUPAC name is 1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one.

Molecular Properties

• Compound Name: 1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one
• PubChem CID: 167420722
• Molecular Formula: C30H61NO11
• Molecular Weight: 611.81 g/mol
• Exact Mass: 611.42
• IUPAC Name: 1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one
• SMILES: CC(C)OCCOCCOCCOCCOCC(COCCOCCOCCOCCOC(C)C)NCC(=O)C(C)C
• InChI: InChI=1S/C30H61NO11/c1-26(2)30(32)23-31-29(24-39-17-15-35-9-7-33-11-13-37-19-21-41-27(3)4)25-40-18-16-36-10-8-34-12-14-38-20-22-42-28(5)6/h26-29,31H,7-25H2,1-6H3
• InChIKey: WHYWFFFRAWXJTG-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 121.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.81
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one?

The IUPAC name of 1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one (CID 167420722) is 1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one.

What is the SMILES notation for 1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one?

The canonical SMILES for 1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one is CC(C)OCCOCCOCCOCCOCC(COCCOCCOCCOCCOC(C)C)NCC(=O)C(C)C.

What is the InChIKey of 1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one?

The InChIKey is WHYWFFFRAWXJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61NO11/c1-26(2)30(32)23-31-29(24-39-17-15-35-9-7-33-11-13-37-19-21-41-27(3)4)25-40-18-16-36-10-8-34-12-14-38-20-22-42-28(5)6/h26-29,31H,7-25H2,1-6H3.

What are the key properties of 1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one?

1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one has a molecular weight of 611.81 g/mol, XLogP of 2.15, 34 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one is sourced from PubChem (CID 167420722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).