2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C19H25NO4 — CID 135421535

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(CC/N=C/C2=C(O)CC(C)(C)CC2=O)cc1OC
InChIInChI=1S/C19H25NO4/c1-19(2)10-15(21)14(16(22)11-19)12-20-8-7-13-5-6-17(23-3)18(9-13)24-4/h5-6,9,12,21H,7-8,10-11H2,1-4H3/b20-12+
InChIKeyAHUBMZKXSMUJGH-UDWIEESQSA-N
MW331.41 g/mol
LogP3.52
Rot. Bonds6

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

2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135421535) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135421535
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(CC/N=C/C2=C(O)CC(C)(C)CC2=O)cc1OC
InChIInChI=1S/C19H25NO4/c1-19(2)10-15(21)14(16(22)11-19)12-20-8-7-13-5-6-17(23-3)18(9-13)24-4/h5-6,9,12,21H,7-8,10-11H2,1-4H3/b20-12+
InChIKeyAHUBMZKXSMUJGH-UDWIEESQSA-N
XLogP3.52
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135421535) is 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is COc1ccc(CC/N=C/C2=C(O)CC(C)(C)CC2=O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is AHUBMZKXSMUJGH-UDWIEESQSA-N. The full InChI is InChI=1S/C19H25NO4/c1-19(2)10-15(21)14(16(22)11-19)12-20-8-7-13-5-6-17(23-3)18(9-13)24-4/h5-6,9,12,21H,7-8,10-11H2,1-4H3/b20-12+.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 331.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135421535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).