4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one

C25H42N2O6 — CID 22737303

IUPAC4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one
SMILESCC(C)(CCCCOCCCOCCCCC(C)(C)Cc1co[nH]c1=O)Cc1co[nH]c1=O
InChIInChI=1S/C25H42N2O6/c1-24(2,16-20-18-32-26-22(20)28)10-5-7-12-30-14-9-15-31-13-8-6-11-25(3,4)17-21-19-33-27-23(21)29/h18-19H,5-17H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyKAVANKYBHONTGL-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.85
Rot. Bonds18

About 4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one

4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one (PubChem CID 22737303) has the molecular formula C25H42N2O6 and a molecular weight of 466.62 g/mol. Its IUPAC name is 4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one
PubChem CID22737303
Molecular FormulaC25H42N2O6
Molecular Weight466.62 g/mol
Exact Mass466.30
IUPAC Name4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one
SMILESCC(C)(CCCCOCCCOCCCCC(C)(C)Cc1co[nH]c1=O)Cc1co[nH]c1=O
InChIInChI=1S/C25H42N2O6/c1-24(2,16-20-18-32-26-22(20)28)10-5-7-12-30-14-9-15-31-13-8-6-11-25(3,4)17-21-19-33-27-23(21)29/h18-19H,5-17H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyKAVANKYBHONTGL-UHFFFAOYSA-N
XLogP4.85
TPSA110.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one?
The IUPAC name of 4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one (CID 22737303) is 4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one.
What is the SMILES notation for 4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one?
The canonical SMILES for 4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one is CC(C)(CCCCOCCCOCCCCC(C)(C)Cc1co[nH]c1=O)Cc1co[nH]c1=O.
What is the InChIKey of 4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one?
The InChIKey is KAVANKYBHONTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O6/c1-24(2,16-20-18-32-26-22(20)28)10-5-7-12-30-14-9-15-31-13-8-6-11-25(3,4)17-21-19-33-27-23(21)29/h18-19H,5-17H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of 4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one?
4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one has a molecular weight of 466.62 g/mol, XLogP of 4.85, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-[5,5-dimethyl-6-(3-oxo-1,2-oxazol-4-yl)hexoxy]propoxy]-2,2-dimethylhexyl]-1,2-oxazol-3-one is sourced from PubChem (CID 22737303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).