[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate

C31H52O6 — CID 14089182

IUPAC[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C31H52O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(33)36-24-26-23-27(32)28(25-35-26)37-30(34)31(2,3)4/h23,25H,5-22,24H2,1-4H3
InChIKeyGNFDREPVTAXKEU-UHFFFAOYSA-N
MW520.75 g/mol
LogP8.68
Rot. Bonds21

About [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate

[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate (PubChem CID 14089182) has the molecular formula C31H52O6 and a molecular weight of 520.75 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate
PubChem CID14089182
Molecular FormulaC31H52O6
Molecular Weight520.75 g/mol
Exact Mass520.38
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C31H52O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(33)36-24-26-23-27(32)28(25-35-26)37-30(34)31(2,3)4/h23,25H,5-22,24H2,1-4H3
InChIKeyGNFDREPVTAXKEU-UHFFFAOYSA-N
XLogP8.68
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 58.68
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-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate (CID 14089182) is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1.
What is the InChIKey of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate?
The InChIKey is GNFDREPVTAXKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(33)36-24-26-23-27(32)28(25-35-26)37-30(34)31(2,3)4/h23,25H,5-22,24H2,1-4H3.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate?
[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate has a molecular weight of 520.75 g/mol, XLogP of 8.68, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl icosanoate is sourced from PubChem (CID 14089182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).