N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol

C35H67NO10 — CID 171557290

About N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol

N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol (PubChem CID 171557290) has the molecular formula C35H67NO10 and a molecular weight of 661.92 g/mol. Its IUPAC name is N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol.

Molecular Properties

• Compound Name: N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol
• PubChem CID: 171557290
• Molecular Formula: C35H67NO10
• Molecular Weight: 661.92 g/mol
• Exact Mass: 661.48
• IUPAC Name: N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol
• SMILES: CC(C)OC(C)(C)COC(C)(C)CC(=O)NC(COCCC(=O)C(C)C)(COCCC(=O)C(C)C)COCCC(=O)C(C)C.CO
• InChI: InChI=1S/C34H63NO9.CH4O/c1-24(2)28(36)13-16-40-21-34(22-41-17-14-29(37)25(3)4,23-42-18-15-30(38)26(5)6)35-31(39)19-32(9,10)43-20-33(11,12)44-27(7)8;1-2/h24-27H,13-23H2,1-12H3,(H,35,39);2H,1H3
• InChIKey: LJCPOYLQMBDKFU-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.92
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol?

The IUPAC name of N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol (CID 171557290) is N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol.

What is the SMILES notation for N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol?

The canonical SMILES for N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol is CC(C)OC(C)(C)COC(C)(C)CC(=O)NC(COCCC(=O)C(C)C)(COCCC(=O)C(C)C)COCCC(=O)C(C)C.CO.

What is the InChIKey of N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol?

The InChIKey is LJCPOYLQMBDKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63NO9.CH4O/c1-24(2)28(36)13-16-40-21-34(22-41-17-14-29(37)25(3)4,23-42-18-15-30(38)26(5)6)35-31(39)19-32(9,10)43-20-33(11,12)44-27(7)8;1-2/h24-27H,13-23H2,1-12H3,(H,35,39);2H,1H3.

What are the key properties of N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol?

N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol has a molecular weight of 661.92 g/mol, XLogP of 4.73, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol is sourced from PubChem (CID 171557290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).