2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol

C13H19NO3 — CID 135589135

IUPAC2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol
SMILESCCCC/C(=N\O)c1cc(OCC)ccc1O
InChIInChI=1S/C13H19NO3/c1-3-5-6-12(14-16)11-9-10(17-4-2)7-8-13(11)15/h7-9,15-16H,3-6H2,1-2H3/b14-12+
InChIKeyCLQUVSAKRAXKTK-WYMLVPIESA-N
MW237.30 g/mol
LogP3.16
Rot. Bonds6

About 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol

2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol (PubChem CID 135589135) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol.

Molecular Properties

Compound Name2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol
PubChem CID135589135
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol
SMILESCCCC/C(=N\O)c1cc(OCC)ccc1O
InChIInChI=1S/C13H19NO3/c1-3-5-6-12(14-16)11-9-10(17-4-2)7-8-13(11)15/h7-9,15-16H,3-6H2,1-2H3/b14-12+
InChIKeyCLQUVSAKRAXKTK-WYMLVPIESA-N
XLogP3.16
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol?
The IUPAC name of 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol (CID 135589135) is 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol.
What is the SMILES notation for 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol?
The canonical SMILES for 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol is CCCC/C(=N\O)c1cc(OCC)ccc1O.
What is the InChIKey of 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol?
The InChIKey is CLQUVSAKRAXKTK-WYMLVPIESA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-5-6-12(14-16)11-9-10(17-4-2)7-8-13(11)15/h7-9,15-16H,3-6H2,1-2H3/b14-12+.
What are the key properties of 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol?
2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol has a molecular weight of 237.30 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol is sourced from PubChem (CID 135589135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).