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

C17H21NO2 — CID 135441983

IUPAC2-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)c(C)c1
InChIInChI=1S/C17H21NO2/c1-11-5-6-14(12(2)7-11)18-10-13-15(19)8-17(3,4)9-16(13)20/h5-7,10,19H,8-9H2,1-4H3/b18-10+
InChIKeyVHNVIZFSXTXQHU-VCHYOVAHSA-N
MW271.36 g/mol
LogP4.21
Rot. Bonds2

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

2-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135441983) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135441983
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)c(C)c1
InChIInChI=1S/C17H21NO2/c1-11-5-6-14(12(2)7-11)18-10-13-15(19)8-17(3,4)9-16(13)20/h5-7,10,19H,8-9H2,1-4H3/b18-10+
InChIKeyVHNVIZFSXTXQHU-VCHYOVAHSA-N
XLogP4.21
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135441983) is 2-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is Cc1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is VHNVIZFSXTXQHU-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-5-6-14(12(2)7-11)18-10-13-15(19)8-17(3,4)9-16(13)20/h5-7,10,19H,8-9H2,1-4H3/b18-10+.
What are the key properties of 2-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 271.36 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135441983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).