4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol

C22H37NO3 — CID 5139795

IUPAC4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol
SMILESCCCCCCCCCCCCCC(=NO)c1cc(OCC)ccc1O
InChIInChI=1S/C22H37NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-21(23-25)20-18-19(26-4-2)16-17-22(20)24/h16-18,24-25H,3-15H2,1-2H3
InChIKeyKIKJVYBGCRTRAP-UHFFFAOYSA-N
MW363.54 g/mol
LogP6.67
Rot. Bonds15

About 4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol

4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol (PubChem CID 5139795) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is 4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol.

Molecular Properties

Compound Name4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol
PubChem CID5139795
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol
SMILESCCCCCCCCCCCCCC(=NO)c1cc(OCC)ccc1O
InChIInChI=1S/C22H37NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-21(23-25)20-18-19(26-4-2)16-17-22(20)24/h16-18,24-25H,3-15H2,1-2H3
InChIKeyKIKJVYBGCRTRAP-UHFFFAOYSA-N
XLogP6.67
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol
CID 4144645
4-ethoxy-2-[(E)-C-[(8E)-8-(5-ethoxy-2-hydroxyphenyl)-8-hydroxyiminooctyl]-N-hydroxycarbonimidoyl]phenol
CID 135589308
2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol
CID 135589135
4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 135615488
5-butoxy-2-[(Z)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 135699539
5-butoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol
CID 4282509
2-[(Z)-N-hydroxy-C-nonylcarbonimidoyl]-4-methylphenol
CID 135948988
1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione
CID 3348725
2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol
CID 135684564
4-[(E)-N-hydroxy-C-octylcarbonimidoyl]benzene-1,3-diol
CID 135679169
4-(N-hydroxy-C-nonylcarbonimidoyl)benzene-1,3-diol
CID 4643220
(NZ)-N-[1-(2,4-dimethoxyphenyl)dodecylidene]hydroxylamine
CID 6534422

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol?
The IUPAC name of 4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol (CID 5139795) is 4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol.
What is the SMILES notation for 4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol?
The canonical SMILES for 4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol is CCCCCCCCCCCCCC(=NO)c1cc(OCC)ccc1O.
What is the InChIKey of 4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol?
The InChIKey is KIKJVYBGCRTRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-21(23-25)20-18-19(26-4-2)16-17-22(20)24/h16-18,24-25H,3-15H2,1-2H3.
What are the key properties of 4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol?
4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol has a molecular weight of 363.54 g/mol, XLogP of 6.67, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol is sourced from PubChem (CID 5139795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).