5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole

C21H33NO2 — CID 5272766

IUPAC5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCCCOC23CC4CC(CC(C4)C2)C3)on1
InChIInChI=1S/C21H33NO2/c1-16-9-20(24-22-16)7-5-3-2-4-6-8-23-21-13-17-10-18(14-21)12-19(11-17)15-21/h9,17-19H,2-8,10-15H2,1H3
InChIKeyUCYKRGLFHYWZHF-UHFFFAOYSA-N
MW331.50 g/mol
LogP5.46
Rot. Bonds9

About 5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole

5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole (PubChem CID 5272766) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole
PubChem CID5272766
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCCCOC23CC4CC(CC(C4)C2)C3)on1
InChIInChI=1S/C21H33NO2/c1-16-9-20(24-22-16)7-5-3-2-4-6-8-23-21-13-17-10-18(14-21)12-19(11-17)15-21/h9,17-19H,2-8,10-15H2,1H3
InChIKeyUCYKRGLFHYWZHF-UHFFFAOYSA-N
XLogP5.46
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole (CID 5272766) is 5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCCCOC23CC4CC(CC(C4)C2)C3)on1.
What is the InChIKey of 5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole?
The InChIKey is UCYKRGLFHYWZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-16-9-20(24-22-16)7-5-3-2-4-6-8-23-21-13-17-10-18(14-21)12-19(11-17)15-21/h9,17-19H,2-8,10-15H2,1H3.
What are the key properties of 5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole?
5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole has a molecular weight of 331.50 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1-adamantyloxy)heptyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 5272766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).