6-hexadecoxy-2-methyl-1,3-benzoxazole

C24H39NO2 — CID 12886752

IUPAC6-hexadecoxy-2-methyl-1,3-benzoxazole
SMILESCCCCCCCCCCCCCCCCOc1ccc2nc(C)oc2c1
InChIInChI=1S/C24H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-22-17-18-23-24(20-22)27-21(2)25-23/h17-18,20H,3-16,19H2,1-2H3
InChIKeyMCWZWCWOKFQFBZ-UHFFFAOYSA-N
MW373.58 g/mol
LogP8.00
Rot. Bonds16

About 6-hexadecoxy-2-methyl-1,3-benzoxazole

6-hexadecoxy-2-methyl-1,3-benzoxazole (PubChem CID 12886752) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is 6-hexadecoxy-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-hexadecoxy-2-methyl-1,3-benzoxazole
PubChem CID12886752
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Name6-hexadecoxy-2-methyl-1,3-benzoxazole
SMILESCCCCCCCCCCCCCCCCOc1ccc2nc(C)oc2c1
InChIInChI=1S/C24H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-22-17-18-23-24(20-22)27-21(2)25-23/h17-18,20H,3-16,19H2,1-2H3
InChIKeyMCWZWCWOKFQFBZ-UHFFFAOYSA-N
XLogP8.00
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 58.00
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 6-hexadecoxy-2-methyl-1,3-benzoxazole?
The IUPAC name of 6-hexadecoxy-2-methyl-1,3-benzoxazole (CID 12886752) is 6-hexadecoxy-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 6-hexadecoxy-2-methyl-1,3-benzoxazole?
The canonical SMILES for 6-hexadecoxy-2-methyl-1,3-benzoxazole is CCCCCCCCCCCCCCCCOc1ccc2nc(C)oc2c1.
What is the InChIKey of 6-hexadecoxy-2-methyl-1,3-benzoxazole?
The InChIKey is MCWZWCWOKFQFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-22-17-18-23-24(20-22)27-21(2)25-23/h17-18,20H,3-16,19H2,1-2H3.
What are the key properties of 6-hexadecoxy-2-methyl-1,3-benzoxazole?
6-hexadecoxy-2-methyl-1,3-benzoxazole has a molecular weight of 373.58 g/mol, XLogP of 8.00, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexadecoxy-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 12886752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).