Dodecyl 2-formyloxypentanoate

C₁₈H₃₄O₄ — CID 90948969

About Dodecyl 2-formyloxypentanoate

Dodecyl 2-formyloxypentanoate (PubChem CID 90948969) has the molecular formula C₁₈H₃₄O₄ and a molecular weight of 314.47 g/mol. Its IUPAC name is dodecyl 2-formyloxypentanoate.

Molecular Properties

• Compound Name: Dodecyl 2-formyloxypentanoate
• PubChem CID: 90948969
• Molecular Formula: C₁₈H₃₄O₄
• Molecular Weight: 314.47 g/mol
• Exact Mass: 314.25
• IUPAC Name: dodecyl 2-formyloxypentanoate
• SMILES: CCCCCCCCCCCCOC(=O)C(CCC)OC=O
• InChI: InChI=1S/C18H34O4/c1-3-5-6-7-8-9-10-11-12-13-15-21-18(20)17(14-4-2)22-16-19/h16-17H,3-15H2,1-2H3
• InChIKey: ZHHOPNADAZWJRP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.47
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Dodecyl 2-formyloxypentanoate?

The IUPAC name of Dodecyl 2-formyloxypentanoate (CID 90948969) is dodecyl 2-formyloxypentanoate.

What is the SMILES notation for Dodecyl 2-formyloxypentanoate?

The canonical SMILES for Dodecyl 2-formyloxypentanoate is CCCCCCCCCCCCOC(=O)C(CCC)OC=O.

What is the InChIKey of Dodecyl 2-formyloxypentanoate?

The InChIKey is ZHHOPNADAZWJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-3-5-6-7-8-9-10-11-12-13-15-21-18(20)17(14-4-2)22-16-19/h16-17H,3-15H2,1-2H3.

What are the key properties of Dodecyl 2-formyloxypentanoate?

Dodecyl 2-formyloxypentanoate has a molecular weight of 314.47 g/mol, XLogP of 4.79, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Dodecyl 2-formyloxypentanoate is sourced from PubChem (CID 90948969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90948969 — identifiers, structure, computed properties (public domain)

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