[(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate

C₂₇H₅₄O₄ — CID 76968327

About [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate

[(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate (PubChem CID 76968327) has the molecular formula C₂₇H₅₄O₄ and a molecular weight of 442.73 g/mol. Its IUPAC name is [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate
• PubChem CID: 76968327
• Molecular Formula: C₂₇H₅₄O₄
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.40
• IUPAC Name: [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@H](CC)CCCC
• InChI: InChI=1S/C27H54O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-27(29)31-24-26(28)23-30-22-25(6-3)20-8-5-2/h25-26,28H,4-24H2,1-3H3/t25-,26-/m1/s1
• InChIKey: FYFBAZOROQDDTN-CLJLJLNGSA-N
• XLogP: 7.60
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate?

The IUPAC name of [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate (CID 76968327) is [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@H](CC)CCCC.

What is the InChIKey of [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate?

The InChIKey is FYFBAZOROQDDTN-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H54O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-27(29)31-24-26(28)23-30-22-25(6-3)20-8-5-2/h25-26,28H,4-24H2,1-3H3/t25-,26-/m1/s1.

What are the key properties of [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate?

[(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate has a molecular weight of 442.73 g/mol, XLogP of 7.60, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate is sourced from PubChem (CID 76968327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 76968327 — identifiers, structure, computed properties (public domain)

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