5-hexyl-2,1-benzoxazole

C13H17NO — CID 67428242

IUPAC5-hexyl-2,1-benzoxazole
SMILESCCCCCCc1ccc2nocc2c1
InChIInChI=1S/C13H17NO/c1-2-3-4-5-6-11-7-8-13-12(9-11)10-15-14-13/h7-10H,2-6H2,1H3
InChIKeyGCTOUMCJSJBQHK-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.95
Rot. Bonds5

About 5-hexyl-2,1-benzoxazole

5-hexyl-2,1-benzoxazole (PubChem CID 67428242) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 5-hexyl-2,1-benzoxazole.

Molecular Properties

Compound Name5-hexyl-2,1-benzoxazole
PubChem CID67428242
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name5-hexyl-2,1-benzoxazole
SMILESCCCCCCc1ccc2nocc2c1
InChIInChI=1S/C13H17NO/c1-2-3-4-5-6-11-7-8-13-12(9-11)10-15-14-13/h7-10H,2-6H2,1H3
InChIKeyGCTOUMCJSJBQHK-UHFFFAOYSA-N
XLogP3.95
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-(6-pentylnaphthalen-2-yl)silane
CID 132535559
(4-decylphenyl)-trimethylsilane
CID 69331769
ethane;2-hexylnaphthalene
CID 142191207
2-octylanthracene
CID 23131226
6-pentylphthalazine
CID 21134765
18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 59467624
5-nonadecyl-2-(5-nonadecyl-2-pyridinyl)pyridine
CID 14048482
5-decyl-2-propyl-1,3-benzoxazole
CID 170290487
3-butyl-6-hexyl-2-methylquinoxaline
CID 58269849
6-pentyl-1H-benzimidazole
CID 58767911
5-dodecyl-1H-indazole
CID 67799721
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2,1-benzoxazole?
The IUPAC name of 5-hexyl-2,1-benzoxazole (CID 67428242) is 5-hexyl-2,1-benzoxazole.
What is the SMILES notation for 5-hexyl-2,1-benzoxazole?
The canonical SMILES for 5-hexyl-2,1-benzoxazole is CCCCCCc1ccc2nocc2c1.
What is the InChIKey of 5-hexyl-2,1-benzoxazole?
The InChIKey is GCTOUMCJSJBQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-3-4-5-6-11-7-8-13-12(9-11)10-15-14-13/h7-10H,2-6H2,1H3.
What are the key properties of 5-hexyl-2,1-benzoxazole?
5-hexyl-2,1-benzoxazole has a molecular weight of 203.28 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2,1-benzoxazole is sourced from PubChem (CID 67428242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).