2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol

C36H54N2O4 — CID 139081551

IUPAC2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol
SMILESCOc1cc(/C=N/C2CCCCC2)c(O)c(C(C)(C)C)c1.COc1cc(/C=N/C2CCCCC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/2C18H27NO2/c2*1-18(2,3)16-11-15(21-4)10-13(17(16)20)12-19-14-8-6-5-7-9-14/h2*10-12,14,20H,5-9H2,1-4H3/b2*19-12+
InChIKeySIZNNSMRXURVMB-BDCIMSLLSA-N
MW578.84 g/mol
LogP8.90
Rot. Bonds6

About 2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol

2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol (PubChem CID 139081551) has the molecular formula C36H54N2O4 and a molecular weight of 578.84 g/mol. Its IUPAC name is 2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol.

Molecular Properties

Compound Name2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol
PubChem CID139081551
Molecular FormulaC36H54N2O4
Molecular Weight578.84 g/mol
Exact Mass578.41
IUPAC Name2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol
SMILESCOc1cc(/C=N/C2CCCCC2)c(O)c(C(C)(C)C)c1.COc1cc(/C=N/C2CCCCC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/2C18H27NO2/c2*1-18(2,3)16-11-15(21-4)10-13(17(16)20)12-19-14-8-6-5-7-9-14/h2*10-12,14,20H,5-9H2,1-4H3/b2*19-12+
InChIKeySIZNNSMRXURVMB-BDCIMSLLSA-N
XLogP8.90
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol?
The IUPAC name of 2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol (CID 139081551) is 2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol.
What is the SMILES notation for 2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol?
The canonical SMILES for 2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol is COc1cc(/C=N/C2CCCCC2)c(O)c(C(C)(C)C)c1.COc1cc(/C=N/C2CCCCC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol?
The InChIKey is SIZNNSMRXURVMB-BDCIMSLLSA-N. The full InChI is InChI=1S/2C18H27NO2/c2*1-18(2,3)16-11-15(21-4)10-13(17(16)20)12-19-14-8-6-5-7-9-14/h2*10-12,14,20H,5-9H2,1-4H3/b2*19-12+.
What are the key properties of 2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol?
2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol has a molecular weight of 578.84 g/mol, XLogP of 8.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol is sourced from PubChem (CID 139081551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).