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

C29H48O6 — CID 14089170

IUPAC[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C29H48O6/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/h21,23H,5-20,22H2,1-4H3
InChIKeyTXAAAEAASGNTCB-UHFFFAOYSA-N
MW492.70 g/mol
LogP7.90
Rot. Bonds19

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

[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate (PubChem CID 14089170) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate
PubChem CID14089170
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
InChIInChI=1S/C29H48O6/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/h21,23H,5-20,22H2,1-4H3
InChIKeyTXAAAEAASGNTCB-UHFFFAOYSA-N
XLogP7.90
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 57.90
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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Related Compounds

Kojic acid dipalmitate
CID 15801174
Hexadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089169
Octadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089172
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 octadecanoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate (CID 14089170) is [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=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 octadecanoate?
The InChIKey is TXAAAEAASGNTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O6/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/h21,23H,5-20,22H2,1-4H3.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate?
[5-(2,2-dimethylpropanoyloxy)-4-oxopyran-2-yl]methyl octadecanoate has a molecular weight of 492.70 g/mol, XLogP of 7.90, 19 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 octadecanoate is sourced from PubChem (CID 14089170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).