[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-octadec-9-enoate

C29H46O6 — CID 14089172

IUPAC[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C29H46O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)34-22-24-21-25(30)26(23-33-24)35-28(32)29(2,3)4/h12-13,21,23H,5-11,14-20,22H2,1-4H3/b13-12+
InChIKeyWCQVUSJCZNYXIL-OUKQBFOZSA-N
MW490.68 g/mol
LogP7.67
Rot. Bonds18

About [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-octadec-9-enoate

[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-octadec-9-enoate (PubChem CID 14089172) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-octadec-9-enoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-octadec-9-enoate
PubChem CID14089172
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C29H46O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)34-22-24-21-25(30)26(23-33-24)35-28(32)29(2,3)4/h12-13,21,23H,5-11,14-20,22H2,1-4H3/b13-12+
InChIKeyWCQVUSJCZNYXIL-OUKQBFOZSA-N
XLogP7.67
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 57.67
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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Related Compounds

Kojic acid dipalmitate
CID 15801174
Hexadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089169
Octadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089170
Icos-11-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089173
Docos-13-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089174
2,2-Dimethyl-tetradecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089181
Icosanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089182
Octadecanoic acid 5-isobutyryloxy-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089185
Hexadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 44266372
Icosanoic acid 5-hydroxy-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089186
Octadec-9-enoic acid 5-octadec-10-enoyloxy-4-oxo-4H-pyran-2-ylmethyl ester
CID 44266363
[(2S)-5-oxo-2H-pyran-2-yl]methyl octanoate
CID 145961807

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-octadec-9-enoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-octadec-9-enoate (CID 14089172) is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-octadec-9-enoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-octadec-9-enoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=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)-octadec-9-enoate?
The InChIKey is WCQVUSJCZNYXIL-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H46O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)34-22-24-21-25(30)26(23-33-24)35-28(32)29(2,3)4/h12-13,21,23H,5-11,14-20,22H2,1-4H3/b13-12+.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-octadec-9-enoate?
[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl (E)-octadec-9-enoate has a molecular weight of 490.68 g/mol, XLogP of 7.67, 18 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)-octadec-9-enoate is sourced from PubChem (CID 14089172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).