3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

C15H17NO3 — CID 135450222

IUPAC3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(O)cc2)=C(O)C1
InChIInChI=1S/C15H17NO3/c1-15(2)7-13(18)12(14(19)8-15)9-16-10-3-5-11(17)6-4-10/h3-6,9,17-18H,7-8H2,1-2H3/b16-9+
InChIKeyVDOKZEVVGOOGLK-CXUHLZMHSA-N
MW259.31 g/mol
LogP3.30
Rot. Bonds2

About 3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135450222) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135450222
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(O)cc2)=C(O)C1
InChIInChI=1S/C15H17NO3/c1-15(2)7-13(18)12(14(19)8-15)9-16-10-3-5-11(17)6-4-10/h3-6,9,17-18H,7-8H2,1-2H3/b16-9+
InChIKeyVDOKZEVVGOOGLK-CXUHLZMHSA-N
XLogP3.30
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.30
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 3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135450222) is 3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/c2ccc(O)cc2)=C(O)C1.
What is the InChIKey of 3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is VDOKZEVVGOOGLK-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2)7-13(18)12(14(19)8-15)9-16-10-3-5-11(17)6-4-10/h3-6,9,17-18H,7-8H2,1-2H3/b16-9+.
What are the key properties of 3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 259.31 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-hydroxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135450222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).