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

C19H29NO2 — CID 22733405

IUPAC(2E)-2-(2-pentylheptylidene)-3H-1,3-benzoxazol-6-ol
SMILESCCCCCC(/C=C1\Nc2ccc(O)cc2O1)CCCCC
InChIInChI=1S/C19H29NO2/c1-3-5-7-9-15(10-8-6-4-2)13-19-20-17-12-11-16(21)14-18(17)22-19/h11-15,20-21H,3-10H2,1-2H3/b19-13+
InChIKeyDRYGAOHNJMHACZ-CPNJWEJPSA-N
MW303.45 g/mol
LogP5.81
Rot. Bonds9

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

(2E)-2-(2-pentylheptylidene)-3H-1,3-benzoxazol-6-ol (PubChem CID 22733405) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (2E)-2-(2-pentylheptylidene)-3H-1,3-benzoxazol-6-ol.

Molecular Properties

Compound Name(2E)-2-(2-pentylheptylidene)-3H-1,3-benzoxazol-6-ol
PubChem CID22733405
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(2E)-2-(2-pentylheptylidene)-3H-1,3-benzoxazol-6-ol
SMILESCCCCCC(/C=C1\Nc2ccc(O)cc2O1)CCCCC
InChIInChI=1S/C19H29NO2/c1-3-5-7-9-15(10-8-6-4-2)13-19-20-17-12-11-16(21)14-18(17)22-19/h11-15,20-21H,3-10H2,1-2H3/b19-13+
InChIKeyDRYGAOHNJMHACZ-CPNJWEJPSA-N
XLogP5.81
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.81
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-pentylheptylidene)-3H-1,3-benzoxazol-6-ol?
The IUPAC name of (2E)-2-(2-pentylheptylidene)-3H-1,3-benzoxazol-6-ol (CID 22733405) is (2E)-2-(2-pentylheptylidene)-3H-1,3-benzoxazol-6-ol.
What is the SMILES notation for (2E)-2-(2-pentylheptylidene)-3H-1,3-benzoxazol-6-ol?
The canonical SMILES for (2E)-2-(2-pentylheptylidene)-3H-1,3-benzoxazol-6-ol is CCCCCC(/C=C1\Nc2ccc(O)cc2O1)CCCCC.
What is the InChIKey of (2E)-2-(2-pentylheptylidene)-3H-1,3-benzoxazol-6-ol?
The InChIKey is DRYGAOHNJMHACZ-CPNJWEJPSA-N. The full InChI is InChI=1S/C19H29NO2/c1-3-5-7-9-15(10-8-6-4-2)13-19-20-17-12-11-16(21)14-18(17)22-19/h11-15,20-21H,3-10H2,1-2H3/b19-13+.
What are the key properties of (2E)-2-(2-pentylheptylidene)-3H-1,3-benzoxazol-6-ol?
(2E)-2-(2-pentylheptylidene)-3H-1,3-benzoxazol-6-ol has a molecular weight of 303.45 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-pentylheptylidene)-3H-1,3-benzoxazol-6-ol is sourced from PubChem (CID 22733405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).