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

C27H44O6 — CID 14089169

IUPAC[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C27H44O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-20-22-19-23(28)24(21-31-22)33-26(30)27(2,3)4/h19,21H,5-18,20H2,1-4H3
InChIKeyFLPMPTRWNNFLDI-UHFFFAOYSA-N
MW464.64 g/mol
LogP7.12
Rot. Bonds17

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

[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl hexadecanoate (PubChem CID 14089169) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl hexadecanoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl hexadecanoate
PubChem CID14089169
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C27H44O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-20-22-19-23(28)24(21-31-22)33-26(30)27(2,3)4/h19,21H,5-18,20H2,1-4H3
InChIKeyFLPMPTRWNNFLDI-UHFFFAOYSA-N
XLogP7.12
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 57.12
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 hexadecanoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl hexadecanoate (CID 14089169) is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl hexadecanoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl hexadecanoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=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 hexadecanoate?
The InChIKey is FLPMPTRWNNFLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-20-22-19-23(28)24(21-31-22)33-26(30)27(2,3)4/h19,21H,5-18,20H2,1-4H3.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl hexadecanoate?
[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl hexadecanoate has a molecular weight of 464.64 g/mol, XLogP of 7.12, 17 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 hexadecanoate is sourced from PubChem (CID 14089169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).