14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one

C₄₀H₇₈O₂ — CID 88553037

About 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one

14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one (PubChem CID 88553037) has the molecular formula C₄₀H₇₈O₂ and a molecular weight of 591.06 g/mol. Its IUPAC name is 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one.

Molecular Properties

• Compound Name: 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one
• PubChem CID: 88553037
• Molecular Formula: C₄₀H₇₈O₂
• Molecular Weight: 591.06 g/mol
• Exact Mass: 590.60
• IUPAC Name: 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one
• SMILES: C=C(CCCCCCCCCCC)OCC(CCCCCCCCCCCC)CC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C40H78O2/c1-5-8-11-14-17-20-23-25-28-31-34-39(36-40(41)35-32-29-26-22-19-16-13-10-7-3)37-42-38(4)33-30-27-24-21-18-15-12-9-6-2/h39H,4-37H2,1-3H3
• InChIKey: BQOUZTJBPMQSHA-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 36
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.06
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one?

The IUPAC name of 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one (CID 88553037) is 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one.

What is the SMILES notation for 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one?

The canonical SMILES for 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one is C=C(CCCCCCCCCCC)OCC(CCCCCCCCCCCC)CC(=O)CCCCCCCCCCC.

What is the InChIKey of 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one?

The InChIKey is BQOUZTJBPMQSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O2/c1-5-8-11-14-17-20-23-25-28-31-34-39(36-40(41)35-32-29-26-22-19-16-13-10-7-3)37-42-38(4)33-30-27-24-21-18-15-12-9-6-2/h39H,4-37H2,1-3H3.

What are the key properties of 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one?

14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one has a molecular weight of 591.06 g/mol, XLogP of 14.24, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(tridec-1-en-2-yloxymethyl)hexacosan-12-one is sourced from PubChem (CID 88553037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 88553037 — identifiers, structure, computed properties (public domain)

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