Butyl 10-methylundecanoate

C₁₆H₃₂O₂ — CID 123469590

About Butyl 10-methylundecanoate

Butyl 10-methylundecanoate (PubChem CID 123469590) has the molecular formula C₁₆H₃₂O₂ and a molecular weight of 256.43 g/mol. Its IUPAC name is butyl 10-methylundecanoate.

Molecular Properties

• Compound Name: Butyl 10-methylundecanoate
• PubChem CID: 123469590
• Molecular Formula: C₁₆H₃₂O₂
• Molecular Weight: 256.43 g/mol
• Exact Mass: 256.24
• IUPAC Name: butyl 10-methylundecanoate
• SMILES: CCCCOC(=O)CCCCCCCCC(C)C
• InChI: InChI=1S/C16H32O2/c1-4-5-14-18-16(17)13-11-9-7-6-8-10-12-15(2)3/h15H,4-14H2,1-3H3
• InChIKey: PNUBXRUCBJINGX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	256.43
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Butyl 10-methylundecanoate?

The IUPAC name of Butyl 10-methylundecanoate (CID 123469590) is butyl 10-methylundecanoate.

What is the SMILES notation for Butyl 10-methylundecanoate?

The canonical SMILES for Butyl 10-methylundecanoate is CCCCOC(=O)CCCCCCCCC(C)C.

What is the InChIKey of Butyl 10-methylundecanoate?

The InChIKey is PNUBXRUCBJINGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-4-5-14-18-16(17)13-11-9-7-6-8-10-12-15(2)3/h15H,4-14H2,1-3H3.

What are the key properties of Butyl 10-methylundecanoate?

Butyl 10-methylundecanoate has a molecular weight of 256.43 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Butyl 10-methylundecanoate is sourced from PubChem (CID 123469590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123469590 — identifiers, structure, computed properties (public domain)

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