[5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate

C28H46O6 — CID 14089185

IUPAC[5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)C)co1
InChIInChI=1S/C28H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(30)33-21-24-20-25(29)26(22-32-24)34-28(31)23(2)3/h20,22-23H,4-19,21H2,1-3H3
InChIKeyVGXUSAUBMSCGKE-UHFFFAOYSA-N
MW478.67 g/mol
LogP7.51
Rot. Bonds20

About [5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate

[5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate (PubChem CID 14089185) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is [5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate.

Molecular Properties

Compound Name[5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate
PubChem CID14089185
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name[5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)C)co1
InChIInChI=1S/C28H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(30)33-21-24-20-25(29)26(22-32-24)34-28(31)23(2)3/h20,22-23H,4-19,21H2,1-3H3
InChIKeyVGXUSAUBMSCGKE-UHFFFAOYSA-N
XLogP7.51
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate?
The IUPAC name of [5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate (CID 14089185) is [5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate.
What is the SMILES notation for [5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate?
The canonical SMILES for [5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)C)co1.
What is the InChIKey of [5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate?
The InChIKey is VGXUSAUBMSCGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(30)33-21-24-20-25(29)26(22-32-24)34-28(31)23(2)3/h20,22-23H,4-19,21H2,1-3H3.
What are the key properties of [5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate?
[5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate has a molecular weight of 478.67 g/mol, XLogP of 7.51, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate is sourced from PubChem (CID 14089185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).