2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid

C11H17NO4 — CID 56636525

IUPAC2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid
SMILESCC(=O)C(=NO[C@@H]1CCCC[C@H]1C)C(=O)O
InChIInChI=1S/C11H17NO4/c1-7-5-3-4-6-9(7)16-12-10(8(2)13)11(14)15/h7,9H,3-6H2,1-2H3,(H,14,15)/t7-,9-/m1/s1
InChIKeyXRODRWIFUSAGGV-VXNVDRBHSA-N
MW227.26 g/mol
LogP1.61
Rot. Bonds4

About 2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid

2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid (PubChem CID 56636525) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid
PubChem CID56636525
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid
SMILESCC(=O)C(=NO[C@@H]1CCCC[C@H]1C)C(=O)O
InChIInChI=1S/C11H17NO4/c1-7-5-3-4-6-9(7)16-12-10(8(2)13)11(14)15/h7,9H,3-6H2,1-2H3,(H,14,15)/t7-,9-/m1/s1
InChIKeyXRODRWIFUSAGGV-VXNVDRBHSA-N
XLogP1.61
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid
CID 173395959
ethyl (2E)-4-bromo-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoate
CID 21248970
ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate
CID 86742862
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
trimethyl-[(1S,2R)-2-methylcyclohexyl]oxysilane
CID 91713350
(2-methylcyclohexyl) carbamate
CID 45090963
[(1R,2S)-2-methylcyclohexyl] formate
CID 18611348
1-(2-methylcyclohexyl)oxybutan-2-one
CID 62040617
(2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid
CID 21248833
(2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid
CID 21248927
(2-methylcyclohexyl) methylsulfanylformate
CID 162486245

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid?
The IUPAC name of 2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid (CID 56636525) is 2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid.
What is the SMILES notation for 2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid?
The canonical SMILES for 2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid is CC(=O)C(=NO[C@@H]1CCCC[C@H]1C)C(=O)O.
What is the InChIKey of 2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid?
The InChIKey is XRODRWIFUSAGGV-VXNVDRBHSA-N. The full InChI is InChI=1S/C11H17NO4/c1-7-5-3-4-6-9(7)16-12-10(8(2)13)11(14)15/h7,9H,3-6H2,1-2H3,(H,14,15)/t7-,9-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid?
2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid has a molecular weight of 227.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid is sourced from PubChem (CID 56636525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).