5-hexyl-1,3-benzoxazole

C13H17NO — CID 90964458

IUPAC5-hexyl-1,3-benzoxazole
SMILESCCCCCCc1ccc2ocnc2c1
InChIInChI=1S/C13H17NO/c1-2-3-4-5-6-11-7-8-13-12(9-11)14-10-15-13/h7-10H,2-6H2,1H3
InChIKeyLQKOLMNVLKNNCX-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.95
Rot. Bonds5

About 5-hexyl-1,3-benzoxazole

5-hexyl-1,3-benzoxazole (PubChem CID 90964458) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 5-hexyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-hexyl-1,3-benzoxazole
PubChem CID90964458
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name5-hexyl-1,3-benzoxazole
SMILESCCCCCCc1ccc2ocnc2c1
InChIInChI=1S/C13H17NO/c1-2-3-4-5-6-11-7-8-13-12(9-11)14-10-15-13/h7-10H,2-6H2,1H3
InChIKeyLQKOLMNVLKNNCX-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

3-(1,3-benzoxazol-5-yl)-N-methylpropan-1-amine
CID 82490943
2-(1,3-benzoxazol-5-yl)-N-ethylethanamine
CID 82490944
4-(1,3-benzoxazol-5-yl)butanoic acid
CID 82492001
5-decyl-2-propyl-1,3-benzoxazole
CID 170290487
4-hexyl-1,3-benzoxazole
CID 91584935
5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole
CID 19021147
1,3-di(tetradecyl)benzene
CID 91053224
2-(4-decylphenyl)-6-octylquinoxaline
CID 59933390
2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
CID 19021149
3-butyl-6-hexyl-2-methylquinoxaline
CID 58269849
6-pentyl-1H-benzimidazole
CID 58767911
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-1,3-benzoxazole?
The IUPAC name of 5-hexyl-1,3-benzoxazole (CID 90964458) is 5-hexyl-1,3-benzoxazole.
What is the SMILES notation for 5-hexyl-1,3-benzoxazole?
The canonical SMILES for 5-hexyl-1,3-benzoxazole is CCCCCCc1ccc2ocnc2c1.
What is the InChIKey of 5-hexyl-1,3-benzoxazole?
The InChIKey is LQKOLMNVLKNNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-3-4-5-6-11-7-8-13-12(9-11)14-10-15-13/h7-10H,2-6H2,1H3.
What are the key properties of 5-hexyl-1,3-benzoxazole?
5-hexyl-1,3-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-1,3-benzoxazole is sourced from PubChem (CID 90964458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).