(2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol

C21H33NO2 — CID 22733396

IUPAC(2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol
SMILESCCCCCCC(/C=C1\Nc2ccc(O)cc2O1)CCCCCC
InChIInChI=1S/C21H33NO2/c1-3-5-7-9-11-17(12-10-8-6-4-2)15-21-22-19-14-13-18(23)16-20(19)24-21/h13-17,22-23H,3-12H2,1-2H3/b21-15+
InChIKeyUQJXCVOIOCRJOG-RCCKNPSSSA-N
MW331.50 g/mol
LogP6.59
Rot. Bonds11

About (2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol

(2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol (PubChem CID 22733396) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol.

Molecular Properties

Compound Name(2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol
PubChem CID22733396
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol
SMILESCCCCCCC(/C=C1\Nc2ccc(O)cc2O1)CCCCCC
InChIInChI=1S/C21H33NO2/c1-3-5-7-9-11-17(12-10-8-6-4-2)15-21-22-19-14-13-18(23)16-20(19)24-21/h13-17,22-23H,3-12H2,1-2H3/b21-15+
InChIKeyUQJXCVOIOCRJOG-RCCKNPSSSA-N
XLogP6.59
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol?
The IUPAC name of (2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol (CID 22733396) is (2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol.
What is the SMILES notation for (2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol?
The canonical SMILES for (2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol is CCCCCCC(/C=C1\Nc2ccc(O)cc2O1)CCCCCC.
What is the InChIKey of (2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol?
The InChIKey is UQJXCVOIOCRJOG-RCCKNPSSSA-N. The full InChI is InChI=1S/C21H33NO2/c1-3-5-7-9-11-17(12-10-8-6-4-2)15-21-22-19-14-13-18(23)16-20(19)24-21/h13-17,22-23H,3-12H2,1-2H3/b21-15+.
What are the key properties of (2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol?
(2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol has a molecular weight of 331.50 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-hexyloctylidene)-3H-1,3-benzoxazol-6-ol is sourced from PubChem (CID 22733396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).