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

C17H25NO2 — CID 22733389

IUPAC(2E)-2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol
SMILESCCCCC(/C=C1\Nc2ccc(O)cc2O1)CCCC
InChIInChI=1S/C17H25NO2/c1-3-5-7-13(8-6-4-2)11-17-18-15-10-9-14(19)12-16(15)20-17/h9-13,18-19H,3-8H2,1-2H3/b17-11+
InChIKeyPVUSOXXOAZLTAC-GZTJUZNOSA-N
MW275.39 g/mol
LogP5.03
Rot. Bonds7

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

(2E)-2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol (PubChem CID 22733389) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (2E)-2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol.

Molecular Properties

Compound Name(2E)-2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol
PubChem CID22733389
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(2E)-2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol
SMILESCCCCC(/C=C1\Nc2ccc(O)cc2O1)CCCC
InChIInChI=1S/C17H25NO2/c1-3-5-7-13(8-6-4-2)11-17-18-15-10-9-14(19)12-16(15)20-17/h9-13,18-19H,3-8H2,1-2H3/b17-11+
InChIKeyPVUSOXXOAZLTAC-GZTJUZNOSA-N
XLogP5.03
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.39
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol?
The IUPAC name of (2E)-2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol (CID 22733389) is (2E)-2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol.
What is the SMILES notation for (2E)-2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol?
The canonical SMILES for (2E)-2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol is CCCCC(/C=C1\Nc2ccc(O)cc2O1)CCCC.
What is the InChIKey of (2E)-2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol?
The InChIKey is PVUSOXXOAZLTAC-GZTJUZNOSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-5-7-13(8-6-4-2)11-17-18-15-10-9-14(19)12-16(15)20-17/h9-13,18-19H,3-8H2,1-2H3/b17-11+.
What are the key properties of (2E)-2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol?
(2E)-2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol has a molecular weight of 275.39 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-butylhexylidene)-3H-1,3-benzoxazol-6-ol is sourced from PubChem (CID 22733389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).