2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride

C16H26ClNO2 — CID 175666737

IUPAC2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride
SMILESC/C(=N\O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C16H25NO2.ClH/c1-10(17-19)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7;/h8-9,18-19H,1-7H3;1H/b17-10+;
InChIKeyWQIHRYWITLWVOZ-LZMXEPDESA-N
MW299.84 g/mol
LogP4.61
Rot. Bonds1

About 2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride

2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride (PubChem CID 175666737) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride
PubChem CID175666737
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Name2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride
SMILESC/C(=N\O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C16H25NO2.ClH/c1-10(17-19)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7;/h8-9,18-19H,1-7H3;1H/b17-10+;
InChIKeyWQIHRYWITLWVOZ-LZMXEPDESA-N
XLogP4.61
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 54.61
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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Related Compounds

3,5-ditert-butyl-N',4-dihydroxybenzenecarboximidamide
CID 135699520
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
2,6-ditert-butyl-4-(1-hydroxyethenyl)phenol
CID 143396007
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
CID 153384878
CID 153384878
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
N-[(Z)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 135592238
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
N'-(3,5-ditert-butyl-4-hydroxyphenyl)-N-methylideneethanimidamide
CID 123519720

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride (CID 175666737) is 2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride is C/C(=N\O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride?
The InChIKey is WQIHRYWITLWVOZ-LZMXEPDESA-N. The full InChI is InChI=1S/C16H25NO2.ClH/c1-10(17-19)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7;/h8-9,18-19H,1-7H3;1H/b17-10+;.
What are the key properties of 2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride?
2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride has a molecular weight of 299.84 g/mol, XLogP of 4.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenol;hydrochloride is sourced from PubChem (CID 175666737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).