Diethyl 8-oxotetradecan-7-yl phosphate

C₁₈H₃₇O₅P — CID 15243695

About Diethyl 8-oxotetradecan-7-yl phosphate

Diethyl 8-oxotetradecan-7-yl phosphate (PubChem CID 15243695) has the molecular formula C₁₈H₃₇O₅P and a molecular weight of 364.46 g/mol. Its IUPAC name is diethyl 8-oxotetradecan-7-yl phosphate.

Molecular Properties

• Compound Name: Diethyl 8-oxotetradecan-7-yl phosphate
• PubChem CID: 15243695
• Molecular Formula: C₁₈H₃₇O₅P
• Molecular Weight: 364.46 g/mol
• Exact Mass: 364.24
• IUPAC Name: diethyl 8-oxotetradecan-7-yl phosphate
• SMILES: CCCCCCC(=O)C(CCCCCC)OP(=O)(OCC)OCC
• InChI: InChI=1S/C18H37O5P/c1-5-9-11-13-15-17(19)18(16-14-12-10-6-2)23-24(20,21-7-3)22-8-4/h18H,5-16H2,1-4H3
• InChIKey: XAXOPLSHIUKSOG-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.46
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Diethyl 8-oxotetradecan-7-yl phosphate?

The IUPAC name of Diethyl 8-oxotetradecan-7-yl phosphate (CID 15243695) is diethyl 8-oxotetradecan-7-yl phosphate.

What is the SMILES notation for Diethyl 8-oxotetradecan-7-yl phosphate?

The canonical SMILES for Diethyl 8-oxotetradecan-7-yl phosphate is CCCCCCC(=O)C(CCCCCC)OP(=O)(OCC)OCC.

What is the InChIKey of Diethyl 8-oxotetradecan-7-yl phosphate?

The InChIKey is XAXOPLSHIUKSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37O5P/c1-5-9-11-13-15-17(19)18(16-14-12-10-6-2)23-24(20,21-7-3)22-8-4/h18H,5-16H2,1-4H3.

What are the key properties of Diethyl 8-oxotetradecan-7-yl phosphate?

Diethyl 8-oxotetradecan-7-yl phosphate has a molecular weight of 364.46 g/mol, XLogP of 6.06, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Diethyl 8-oxotetradecan-7-yl phosphate is sourced from PubChem (CID 15243695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15243695 — identifiers, structure, computed properties (public domain)

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