[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-icos-11-enoate

C31H50O6 — CID 14089173

IUPAC[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-icos-11-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C31H50O6/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/h12-13,23,25H,5-11,14-22,24H2,1-4H3/b13-12+
InChIKeyZNRZREAZOIHOAI-OUKQBFOZSA-N
MW518.74 g/mol
LogP8.45
Rot. Bonds20

About [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-icos-11-enoate

[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-icos-11-enoate (PubChem CID 14089173) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-icos-11-enoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-icos-11-enoate
PubChem CID14089173
Molecular FormulaC31H50O6
Molecular Weight518.74 g/mol
Exact Mass518.36
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-icos-11-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C31H50O6/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/h12-13,23,25H,5-11,14-22,24H2,1-4H3/b13-12+
InChIKeyZNRZREAZOIHOAI-OUKQBFOZSA-N
XLogP8.45
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (E)-icos-11-enoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-icos-11-enoate (CID 14089173) is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-icos-11-enoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-icos-11-enoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-icos-11-enoate is CCCCCCCC/C=C/CCCCCCCCCC(=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 (E)-icos-11-enoate?
The InChIKey is ZNRZREAZOIHOAI-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H50O6/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/h12-13,23,25H,5-11,14-22,24H2,1-4H3/b13-12+.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-icos-11-enoate?
[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-icos-11-enoate has a molecular weight of 518.74 g/mol, XLogP of 8.45, 20 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 (E)-icos-11-enoate is sourced from PubChem (CID 14089173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).