6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid

C₁₅H₂₉NO₄ — CID 135192611

About 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid

6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid (PubChem CID 135192611) has the molecular formula C₁₅H₂₉NO₄ and a molecular weight of 287.40 g/mol. Its IUPAC name is 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid.

Molecular Properties

• Compound Name: 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid
• PubChem CID: 135192611
• Molecular Formula: C₁₅H₂₉NO₄
• Molecular Weight: 287.40 g/mol
• Exact Mass: 287.21
• IUPAC Name: 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid
• SMILES: CC(C)CCC(C)(C)OC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C15H29NO4/c1-12(2)9-10-15(3,4)20-14(19)16-11-7-5-6-8-13(17)18/h12H,5-11H2,1-4H3,(H,16,19)(H,17,18)
• InChIKey: NJRAESHTMFIQLV-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.40
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid?

The IUPAC name of 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid (CID 135192611) is 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid.

What is the SMILES notation for 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid?

The canonical SMILES for 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid is CC(C)CCC(C)(C)OC(=O)NCCCCCC(=O)O.

What is the InChIKey of 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid?

The InChIKey is NJRAESHTMFIQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-12(2)9-10-15(3,4)20-14(19)16-11-7-5-6-8-13(17)18/h12H,5-11H2,1-4H3,(H,16,19)(H,17,18).

What are the key properties of 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid?

6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid has a molecular weight of 287.40 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid is sourced from PubChem (CID 135192611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135192611 — identifiers, structure, computed properties (public domain)

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