methyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate

C15H23NO4 — CID 135526453

IUPACmethyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate
SMILESCCCC/N=C(\CCC(=O)OC)C1=C(O)CCCC1=O
InChIInChI=1S/C15H23NO4/c1-3-4-10-16-11(8-9-14(19)20-2)15-12(17)6-5-7-13(15)18/h17H,3-10H2,1-2H3/b16-11+
InChIKeyCTKOBGRYCYVQEC-LFIBNONCSA-N
MW281.35 g/mol
LogP2.75
Rot. Bonds7

About methyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate

methyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate (PubChem CID 135526453) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate
PubChem CID135526453
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate
SMILESCCCC/N=C(\CCC(=O)OC)C1=C(O)CCCC1=O
InChIInChI=1S/C15H23NO4/c1-3-4-10-16-11(8-9-14(19)20-2)15-12(17)6-5-7-13(15)18/h17H,3-10H2,1-2H3/b16-11+
InChIKeyCTKOBGRYCYVQEC-LFIBNONCSA-N
XLogP2.75
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate
CID 135526457
2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid
CID 135539843
methyl 3-(N-butyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135483692
methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate
CID 135627268
methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate
CID 135526351
2-(N-ethoxy-C-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one
CID 152774320
methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate
CID 11108350
methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
CID 102393871
methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate
CID 135526441
methyl (1S)-3-(N-butyl-C-methylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136829070
3-hydroxy-2-pentylcyclohex-2-en-1-one
CID 70170609
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892

Frequently Asked Questions

What is the IUPAC name of methyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate?
The IUPAC name of methyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate (CID 135526453) is methyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate.
What is the SMILES notation for methyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate?
The canonical SMILES for methyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate is CCCC/N=C(\CCC(=O)OC)C1=C(O)CCCC1=O.
What is the InChIKey of methyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate?
The InChIKey is CTKOBGRYCYVQEC-LFIBNONCSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-4-10-16-11(8-9-14(19)20-2)15-12(17)6-5-7-13(15)18/h17H,3-10H2,1-2H3/b16-11+.
What are the key properties of methyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate?
methyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate has a molecular weight of 281.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate is sourced from PubChem (CID 135526453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).