methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate

C15H23NO5 — CID 135627268

IUPACmethyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate
SMILESCCO/N=C(\CCC(=O)OC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C15H23NO5/c1-5-21-16-10(6-7-13(19)20-4)14-11(17)8-15(2,3)9-12(14)18/h17H,5-9H2,1-4H3/b16-10+
InChIKeyOWVJUVVZXQXWSS-MHWRWJLKSA-N
MW297.35 g/mol
LogP2.53
Rot. Bonds6

About methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate

methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate (PubChem CID 135627268) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate.

Molecular Properties

Compound Namemethyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate
PubChem CID135627268
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Namemethyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate
SMILESCCO/N=C(\CCC(=O)OC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C15H23NO5/c1-5-21-16-10(6-7-13(19)20-4)14-11(17)8-15(2,3)9-12(14)18/h17H,5-9H2,1-4H3/b16-10+
InChIKeyOWVJUVVZXQXWSS-MHWRWJLKSA-N
XLogP2.53
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate
CID 135526392
2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 156754216
4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 173406889
methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 150729161
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
2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135540759
2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135718776
2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137304062
methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate
CID 135526351
methyl 4-hydroxy-4-(2-imino-4,4-dimethyl-6-oxocyclohexylidene)butanoate
CID 135495404
methyl (1R)-3-(N-ethoxy-C-ethylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135909127
methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate
CID 135627264

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate?
The IUPAC name of methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate (CID 135627268) is methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate.
What is the SMILES notation for methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate?
The canonical SMILES for methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate is CCO/N=C(\CCC(=O)OC)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate?
The InChIKey is OWVJUVVZXQXWSS-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H23NO5/c1-5-21-16-10(6-7-13(19)20-4)14-11(17)8-15(2,3)9-12(14)18/h17H,5-9H2,1-4H3/b16-10+.
What are the key properties of methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate?
methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate has a molecular weight of 297.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate is sourced from PubChem (CID 135627268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).