4-hexyl-1,3-benzoxazole

C13H17NO — CID 91584935

IUPAC4-hexyl-1,3-benzoxazole
SMILESCCCCCCc1cccc2ocnc12
InChIInChI=1S/C13H17NO/c1-2-3-4-5-7-11-8-6-9-12-13(11)14-10-15-12/h6,8-10H,2-5,7H2,1H3
InChIKeyOMPIWANLKDKOTL-UHFFFAOYSA-N
MW203.29 g/mol
LogP3.95
Rot. Bonds5

About 4-hexyl-1,3-benzoxazole

4-hexyl-1,3-benzoxazole (PubChem CID 91584935) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 4-hexyl-1,3-benzoxazole.

Molecular Properties

Compound Name4-hexyl-1,3-benzoxazole
PubChem CID91584935
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name4-hexyl-1,3-benzoxazole
SMILESCCCCCCc1cccc2ocnc12
InChIInChI=1S/C13H17NO/c1-2-3-4-5-7-11-8-6-9-12-13(11)14-10-15-12/h6,8-10H,2-5,7H2,1H3
InChIKeyOMPIWANLKDKOTL-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 ≤ 500203.29
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-4-yl)propan-1-ol
CID 117277496
5-hexyl-1,3-benzoxazole
CID 90964458
4-hexyl-1-benzofuran
CID 90920870
1-heptylphenazine;hydrochloride
CID 175352325
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
1,2-dihexylbenzene;hydrate
CID 172833093

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-1,3-benzoxazole?
The IUPAC name of 4-hexyl-1,3-benzoxazole (CID 91584935) is 4-hexyl-1,3-benzoxazole.
What is the SMILES notation for 4-hexyl-1,3-benzoxazole?
The canonical SMILES for 4-hexyl-1,3-benzoxazole is CCCCCCc1cccc2ocnc12.
What is the InChIKey of 4-hexyl-1,3-benzoxazole?
The InChIKey is OMPIWANLKDKOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-3-4-5-7-11-8-6-9-12-13(11)14-10-15-12/h6,8-10H,2-5,7H2,1H3.
What are the key properties of 4-hexyl-1,3-benzoxazole?
4-hexyl-1,3-benzoxazole has a molecular weight of 203.29 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 4-hexyl-1,3-benzoxazole is sourced from PubChem (CID 91584935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).