2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane

C31H54O4 — CID 10323317

IUPAC2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
SMILESCCCCCCCCCCCCCCCCOC[C@H](COC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C31H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-32-27-30(28-35-31-23-18-20-25-33-31)34-26-29-21-16-15-17-22-29/h15-17,21-22,30-31H,2-14,18-20,23-28H2,1H3/t30-,31?/m1/s1
InChIKeyRFVOHGFGYYLESW-PBBFAOSKSA-N
MW490.77 g/mol
LogP8.61
Rot. Bonds23

About 2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane

2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane (PubChem CID 10323317) has the molecular formula C31H54O4 and a molecular weight of 490.77 g/mol. Its IUPAC name is 2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane.

Molecular Properties

Compound Name2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
PubChem CID10323317
Molecular FormulaC31H54O4
Molecular Weight490.77 g/mol
Exact Mass490.40
IUPAC Name2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
SMILESCCCCCCCCCCCCCCCCOC[C@H](COC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C31H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-32-27-30(28-35-31-23-18-20-25-33-31)34-26-29-21-16-15-17-22-29/h15-17,21-22,30-31H,2-14,18-20,23-28H2,1H3/t30-,31?/m1/s1
InChIKeyRFVOHGFGYYLESW-PBBFAOSKSA-N
XLogP8.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane?
The IUPAC name of 2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane (CID 10323317) is 2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane.
What is the SMILES notation for 2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane?
The canonical SMILES for 2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane is CCCCCCCCCCCCCCCCOC[C@H](COC1CCCCO1)OCc1ccccc1.
What is the InChIKey of 2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane?
The InChIKey is RFVOHGFGYYLESW-PBBFAOSKSA-N. The full InChI is InChI=1S/C31H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-32-27-30(28-35-31-23-18-20-25-33-31)34-26-29-21-16-15-17-22-29/h15-17,21-22,30-31H,2-14,18-20,23-28H2,1H3/t30-,31?/m1/s1.
What are the key properties of 2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane?
2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane has a molecular weight of 490.77 g/mol, XLogP of 8.61, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane is sourced from PubChem (CID 10323317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).