3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol

C21H39NO4 — CID 19986094

IUPAC3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol
SMILESCCCCCCCCCCCCCCCc1cc(OCC(O)CO)no1
InChIInChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-21(22-26-20)25-18-19(24)17-23/h16,19,23-24H,2-15,17-18H2,1H3
InChIKeyIJWCVSMZULOXOQ-UHFFFAOYSA-N
MW369.55 g/mol
LogP5.04
Rot. Bonds18

About 3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol

3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol (PubChem CID 19986094) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is 3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol
PubChem CID19986094
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol
SMILESCCCCCCCCCCCCCCCc1cc(OCC(O)CO)no1
InChIInChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-21(22-26-20)25-18-19(24)17-23/h16,19,23-24H,2-15,17-18H2,1H3
InChIKeyIJWCVSMZULOXOQ-UHFFFAOYSA-N
XLogP5.04
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol?
The IUPAC name of 3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol (CID 19986094) is 3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol.
What is the SMILES notation for 3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol?
The canonical SMILES for 3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol is CCCCCCCCCCCCCCCc1cc(OCC(O)CO)no1.
What is the InChIKey of 3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol?
The InChIKey is IJWCVSMZULOXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-21(22-26-20)25-18-19(24)17-23/h16,19,23-24H,2-15,17-18H2,1H3.
What are the key properties of 3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol?
3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol has a molecular weight of 369.55 g/mol, XLogP of 5.04, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propane-1,2-diol is sourced from PubChem (CID 19986094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).