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

C16H19NO3 — CID 135472577

IUPAC3-hydroxy-2-[(2-methoxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccccc1/N=C/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H19NO3/c1-16(2)8-13(18)11(14(19)9-16)10-17-12-6-4-5-7-15(12)20-3/h4-7,10,18H,8-9H2,1-3H3/b17-10+
InChIKeyHRKYEETVYPFESK-LICLKQGHSA-N
MW273.33 g/mol
LogP3.60
Rot. Bonds3

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

3-hydroxy-2-[(2-methoxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135472577) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-methoxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-methoxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135472577
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-hydroxy-2-[(2-methoxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccccc1/N=C/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H19NO3/c1-16(2)8-13(18)11(14(19)9-16)10-17-12-6-4-5-7-15(12)20-3/h4-7,10,18H,8-9H2,1-3H3/b17-10+
InChIKeyHRKYEETVYPFESK-LICLKQGHSA-N
XLogP3.60
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
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-[(2-methoxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(2-methoxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135472577) is 3-hydroxy-2-[(2-methoxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2-methoxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(2-methoxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is COc1ccccc1/N=C/C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-2-[(2-methoxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is HRKYEETVYPFESK-LICLKQGHSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2)8-13(18)11(14(19)9-16)10-17-12-6-4-5-7-15(12)20-3/h4-7,10,18H,8-9H2,1-3H3/b17-10+.
What are the key properties of 3-hydroxy-2-[(2-methoxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[(2-methoxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 273.33 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-methoxyphenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135472577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).