FXXNFCCKCPDHHR-UHFFFAOYSA-N

C₁₇H₃₃NO₃ — CID 91706354

About FXXNFCCKCPDHHR-UHFFFAOYSA-N

FXXNFCCKCPDHHR-UHFFFAOYSA-N (PubChem CID 91706354) has the molecular formula C₁₇H₃₃NO₃ and a molecular weight of 299.45 g/mol. Its IUPAC name is heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate.

Molecular Properties

• Compound Name: FXXNFCCKCPDHHR-UHFFFAOYSA-N
• PubChem CID: 91706354
• Molecular Formula: C₁₇H₃₃NO₃
• Molecular Weight: 299.45 g/mol
• Exact Mass: 299.25
• IUPAC Name: heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate
• SMILES: CCCCCCCOC(=O)CCCC(=O)NC(CC)CC
• InChI: InChI=1S/C17H33NO3/c1-4-7-8-9-10-14-21-17(20)13-11-12-16(19)18-15(5-2)6-3/h15H,4-14H2,1-3H3,(H,18,19)
• InChIKey: FXXNFCCKCPDHHR-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.45
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
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 FXXNFCCKCPDHHR-UHFFFAOYSA-N?

The IUPAC name of FXXNFCCKCPDHHR-UHFFFAOYSA-N (CID 91706354) is heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate.

What is the SMILES notation for FXXNFCCKCPDHHR-UHFFFAOYSA-N?

The canonical SMILES for FXXNFCCKCPDHHR-UHFFFAOYSA-N is CCCCCCCOC(=O)CCCC(=O)NC(CC)CC.

What is the InChIKey of FXXNFCCKCPDHHR-UHFFFAOYSA-N?

The InChIKey is FXXNFCCKCPDHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-4-7-8-9-10-14-21-17(20)13-11-12-16(19)18-15(5-2)6-3/h15H,4-14H2,1-3H3,(H,18,19).

What are the key properties of FXXNFCCKCPDHHR-UHFFFAOYSA-N?

FXXNFCCKCPDHHR-UHFFFAOYSA-N has a molecular weight of 299.45 g/mol, XLogP of 3.98, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for FXXNFCCKCPDHHR-UHFFFAOYSA-N is sourced from PubChem (CID 91706354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91706354 — identifiers, structure, computed properties (public domain)

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