[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

CID 15801174
CID 15801174
CID 14089169
CID 14089169
CID 14089172
CID 14089172
CID 14089173
CID 14089173
CID 14089174
CID 14089174
CID 14089181
CID 14089181
CID 14089182
CID 14089182
CID 14089185
CID 14089185
CID 44266372
CID 44266372
CID 14089186
CID 14089186
CID 44266363
CID 44266363
CID 145961807
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).