2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one

C17H21NO3 — CID 146438355

IUPAC2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one
SMILESCC(C)(C)/N=C/C1=C(O)CC(c2ccc(O)cc2)CC1=O
InChIInChI=1S/C17H21NO3/c1-17(2,3)18-10-14-15(20)8-12(9-16(14)21)11-4-6-13(19)7-5-11/h4-7,10,12,19-20H,8-9H2,1-3H3/b18-10+
InChIKeyVMBDFVQVEQNHGR-VCHYOVAHSA-N
MW287.36 g/mol
LogP3.52
Rot. Bonds2

About 2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one

2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one (PubChem CID 146438355) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one
PubChem CID146438355
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one
SMILESCC(C)(C)/N=C/C1=C(O)CC(c2ccc(O)cc2)CC1=O
InChIInChI=1S/C17H21NO3/c1-17(2,3)18-10-14-15(20)8-12(9-16(14)21)11-4-6-13(19)7-5-11/h4-7,10,12,19-20H,8-9H2,1-3H3/b18-10+
InChIKeyVMBDFVQVEQNHGR-VCHYOVAHSA-N
XLogP3.52
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one (CID 146438355) is 2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one is CC(C)(C)/N=C/C1=C(O)CC(c2ccc(O)cc2)CC1=O.
What is the InChIKey of 2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one?
The InChIKey is VMBDFVQVEQNHGR-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2,3)18-10-14-15(20)8-12(9-16(14)21)11-4-6-13(19)7-5-11/h4-7,10,12,19-20H,8-9H2,1-3H3/b18-10+.
What are the key properties of 2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one?
2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butyliminomethyl)-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 146438355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).