2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol

C15H23NO2 — CID 4160312

IUPAC2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol
SMILESCCCCC(CC)C(=NO)c1cc(C)ccc1O
InChIInChI=1S/C15H23NO2/c1-4-6-7-12(5-2)15(16-18)13-10-11(3)8-9-14(13)17/h8-10,12,17-18H,4-7H2,1-3H3
InChIKeyKZKCLFCDMYXMQQ-UHFFFAOYSA-N
MW249.35 g/mol
LogP4.10
Rot. Bonds6

About 2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol

2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol (PubChem CID 4160312) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol.

Molecular Properties

Compound Name2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol
PubChem CID4160312
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol
SMILESCCCCC(CC)C(=NO)c1cc(C)ccc1O
InChIInChI=1S/C15H23NO2/c1-4-6-7-12(5-2)15(16-18)13-10-11(3)8-9-14(13)17/h8-10,12,17-18H,4-7H2,1-3H3
InChIKeyKZKCLFCDMYXMQQ-UHFFFAOYSA-N
XLogP4.10
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol?
The IUPAC name of 2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol (CID 4160312) is 2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol.
What is the SMILES notation for 2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol?
The canonical SMILES for 2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol is CCCCC(CC)C(=NO)c1cc(C)ccc1O.
What is the InChIKey of 2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol?
The InChIKey is KZKCLFCDMYXMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-6-7-12(5-2)15(16-18)13-10-11(3)8-9-14(13)17/h8-10,12,17-18H,4-7H2,1-3H3.
What are the key properties of 2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol?
2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol has a molecular weight of 249.35 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol is sourced from PubChem (CID 4160312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).