(2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid

C10H15NO4 — CID 21248873

IUPAC(2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid
SMILESCC(=O)/C(=N\OC1(C)CCCC1)C(=O)O
InChIInChI=1S/C10H15NO4/c1-7(12)8(9(13)14)11-15-10(2)5-3-4-6-10/h3-6H2,1-2H3,(H,13,14)/b11-8+
InChIKeyOXWBLTKVDDSMRR-DHZHZOJOSA-N
MW213.23 g/mol
LogP1.37
Rot. Bonds4

About (2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid

(2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid (PubChem CID 21248873) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid
PubChem CID21248873
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid
SMILESCC(=O)/C(=N\OC1(C)CCCC1)C(=O)O
InChIInChI=1S/C10H15NO4/c1-7(12)8(9(13)14)11-15-10(2)5-3-4-6-10/h3-6H2,1-2H3,(H,13,14)/b11-8+
InChIKeyOXWBLTKVDDSMRR-DHZHZOJOSA-N
XLogP1.37
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.37
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 (2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid?
The IUPAC name of (2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid (CID 21248873) is (2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid.
What is the SMILES notation for (2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid?
The canonical SMILES for (2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid is CC(=O)/C(=N\OC1(C)CCCC1)C(=O)O.
What is the InChIKey of (2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid?
The InChIKey is OXWBLTKVDDSMRR-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H15NO4/c1-7(12)8(9(13)14)11-15-10(2)5-3-4-6-10/h3-6H2,1-2H3,(H,13,14)/b11-8+.
What are the key properties of (2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid?
(2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid has a molecular weight of 213.23 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid is sourced from PubChem (CID 21248873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).