[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-docos-13-enoate

C33H54O6 — CID 14089174

IUPAC[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C33H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(35)38-26-28-25-29(34)30(27-37-28)39-32(36)33(2,3)4/h12-13,25,27H,5-11,14-24,26H2,1-4H3/b13-12+
InChIKeyQZERCKVMBSQMHD-OUKQBFOZSA-N
MW546.79 g/mol
LogP9.23
Rot. Bonds22

About [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-docos-13-enoate

[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-docos-13-enoate (PubChem CID 14089174) has the molecular formula C33H54O6 and a molecular weight of 546.79 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-docos-13-enoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-docos-13-enoate
PubChem CID14089174
Molecular FormulaC33H54O6
Molecular Weight546.79 g/mol
Exact Mass546.39
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C33H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(35)38-26-28-25-29(34)30(27-37-28)39-32(36)33(2,3)4/h12-13,25,27H,5-11,14-24,26H2,1-4H3/b13-12+
InChIKeyQZERCKVMBSQMHD-OUKQBFOZSA-N
XLogP9.23
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 59.23
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)-docos-13-enoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-docos-13-enoate (CID 14089174) is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-docos-13-enoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-docos-13-enoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=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)-docos-13-enoate?
The InChIKey is QZERCKVMBSQMHD-OUKQBFOZSA-N. The full InChI is InChI=1S/C33H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(35)38-26-28-25-29(34)30(27-37-28)39-32(36)33(2,3)4/h12-13,25,27H,5-11,14-24,26H2,1-4H3/b13-12+.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-docos-13-enoate?
[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-docos-13-enoate has a molecular weight of 546.79 g/mol, XLogP of 9.23, 22 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)-docos-13-enoate is sourced from PubChem (CID 14089174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).