(4-cyclododecylphenyl) cyanate

C₁₉H₂₇NO — CID 142705601

About (4-cyclododecylphenyl) cyanate

(4-cyclododecylphenyl) cyanate (PubChem CID 142705601) has the molecular formula C₁₉H₂₇NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (4-cyclododecylphenyl) cyanate.

Molecular Properties

• Compound Name: (4-cyclododecylphenyl) cyanate
• PubChem CID: 142705601
• Molecular Formula: C₁₉H₂₇NO
• Molecular Weight: 285.43 g/mol
• Exact Mass: 285.21
• IUPAC Name: (4-cyclododecylphenyl) cyanate
• SMILES: N#COc1ccc(C2CCCCCCCCCCC2)cc1
• InChI: InChI=1S/C19H27NO/c20-16-21-19-14-12-18(13-15-19)17-10-8-6-4-2-1-3-5-7-9-11-17/h12-15,17H,1-11H2
• InChIKey: YSVOFUDITYTTTN-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	285.43
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-cyclododecylphenyl) cyanate?

The IUPAC name of (4-cyclododecylphenyl) cyanate (CID 142705601) is (4-cyclododecylphenyl) cyanate.

What is the SMILES notation for (4-cyclododecylphenyl) cyanate?

The canonical SMILES for (4-cyclododecylphenyl) cyanate is N#COc1ccc(C2CCCCCCCCCCC2)cc1.

What is the InChIKey of (4-cyclododecylphenyl) cyanate?

The InChIKey is YSVOFUDITYTTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c20-16-21-19-14-12-18(13-15-19)17-10-8-6-4-2-1-3-5-7-9-11-17/h12-15,17H,1-11H2.

What are the key properties of (4-cyclododecylphenyl) cyanate?

(4-cyclododecylphenyl) cyanate has a molecular weight of 285.43 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyclododecylphenyl) cyanate is sourced from PubChem (CID 142705601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142705601 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.