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

C17H21NO3 — CID 135441982

IUPAC3-hydroxy-2-[(2-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccccc1C/N=C/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21NO3/c1-17(2)8-14(19)13(15(20)9-17)11-18-10-12-6-4-5-7-16(12)21-3/h4-7,11,19H,8-10H2,1-3H3/b18-11+
InChIKeyWJNMMMPACJOVTD-WOJGMQOQSA-N
MW287.36 g/mol
LogP3.47
Rot. Bonds4

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

3-hydroxy-2-[(2-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135441982) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135441982
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-hydroxy-2-[(2-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccccc1C/N=C/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21NO3/c1-17(2)8-14(19)13(15(20)9-17)11-18-10-12-6-4-5-7-16(12)21-3/h4-7,11,19H,8-10H2,1-3H3/b18-11+
InChIKeyWJNMMMPACJOVTD-WOJGMQOQSA-N
XLogP3.47
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.47
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)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(2-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135441982) is 3-hydroxy-2-[(2-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(2-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one is COc1ccccc1C/N=C/C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-2-[(2-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is WJNMMMPACJOVTD-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2)8-14(19)13(15(20)9-17)11-18-10-12-6-4-5-7-16(12)21-3/h4-7,11,19H,8-10H2,1-3H3/b18-11+.
What are the key properties of 3-hydroxy-2-[(2-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[(2-methoxyphenyl)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 3.47, 4 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)methyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135441982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).