methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate

C20H25NO5 — CID 135526392

IUPACmethyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate
SMILESCOC(=O)CC/C(=N\c1ccccc1OC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C20H25NO5/c1-20(2)11-15(22)19(16(23)12-20)14(9-10-18(24)26-4)21-13-7-5-6-8-17(13)25-3/h5-8,22H,9-12H2,1-4H3/b21-14+
InChIKeyXHJUVVCDGVJTKU-KGENOOAVSA-N
MW359.42 g/mol
LogP3.92
Rot. Bonds6

About methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate

methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate (PubChem CID 135526392) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate
PubChem CID135526392
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Namemethyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate
SMILESCOC(=O)CC/C(=N\c1ccccc1OC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C20H25NO5/c1-20(2)11-15(22)19(16(23)12-20)14(9-10-18(24)26-4)21-13-7-5-6-8-17(13)25-3/h5-8,22H,9-12H2,1-4H3/b21-14+
InChIKeyXHJUVVCDGVJTKU-KGENOOAVSA-N
XLogP3.92
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(2-methoxyphenyl)iminopentyl]-N-(2-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476274
methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate
CID 135476862
methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate
CID 135627268
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(4-methoxyphenyl)iminopentyl]-N-(4-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476276
methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate
CID 135526364
2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione
CID 135448664
2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135540759
(2E)-2-(1-hydroxypentylidene)-3-(2-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135495509
dimethyl 2-(2-methoxyphenyl)iminobutanedioate
CID 90950078
2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 156754216
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135455184
3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-methylphenyl)iminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540294

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate?
The IUPAC name of methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate (CID 135526392) is methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate.
What is the SMILES notation for methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate?
The canonical SMILES for methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate is COC(=O)CC/C(=N\c1ccccc1OC)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate?
The InChIKey is XHJUVVCDGVJTKU-KGENOOAVSA-N. The full InChI is InChI=1S/C20H25NO5/c1-20(2)11-15(22)19(16(23)12-20)14(9-10-18(24)26-4)21-13-7-5-6-8-17(13)25-3/h5-8,22H,9-12H2,1-4H3/b21-14+.
What are the key properties of methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate?
methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate has a molecular weight of 359.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate is sourced from PubChem (CID 135526392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).