(2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid

C11H17NO4 — CID 21248988

IUPAC(2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid
SMILESCC(=O)/C(=N/OC1CCCCC1C)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)/b12-10-
InChIKeyXRODRWIFUSAGGV-BENRWUELSA-N
MW227.26 g/mol
LogP1.61
Rot. Bonds4

About (2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid

(2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid (PubChem CID 21248988) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid.

Molecular Properties

Compound Name(2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid
PubChem CID21248988
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid
SMILESCC(=O)/C(=N/OC1CCCCC1C)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)/b12-10-
InChIKeyXRODRWIFUSAGGV-BENRWUELSA-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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid?
The IUPAC name of (2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid (CID 21248988) is (2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid.
What is the SMILES notation for (2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid?
The canonical SMILES for (2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid is CC(=O)/C(=N/OC1CCCCC1C)C(=O)O.
What is the InChIKey of (2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid?
The InChIKey is XRODRWIFUSAGGV-BENRWUELSA-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)/b12-10-.
What are the key properties of (2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid?
(2Z)-2-(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 (2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid is sourced from PubChem (CID 21248988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).