ethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate

C8H13NO4 — CID 88769538

IUPACethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate
SMILESCCOC(=O)CC(=O)C(C)/C=N\O
InChIInChI=1S/C8H13NO4/c1-3-13-8(11)4-7(10)6(2)5-9-12/h5-6,12H,3-4H2,1-2H3/b9-5-
InChIKeyCFMGWIIFYOOBMY-UITAMQMPSA-N
MW187.19 g/mol
LogP0.60
Rot. Bonds5

About ethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate

ethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate (PubChem CID 88769538) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate
PubChem CID88769538
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate
SMILESCCOC(=O)CC(=O)C(C)/C=N\O
InChIInChI=1S/C8H13NO4/c1-3-13-8(11)4-7(10)6(2)5-9-12/h5-6,12H,3-4H2,1-2H3/b9-5-
InChIKeyCFMGWIIFYOOBMY-UITAMQMPSA-N
XLogP0.60
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 ethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate?
The IUPAC name of ethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate (CID 88769538) is ethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate.
What is the SMILES notation for ethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate?
The canonical SMILES for ethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate is CCOC(=O)CC(=O)C(C)/C=N\O.
What is the InChIKey of ethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate?
The InChIKey is CFMGWIIFYOOBMY-UITAMQMPSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-13-8(11)4-7(10)6(2)5-9-12/h5-6,12H,3-4H2,1-2H3/b9-5-.
What are the key properties of ethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate?
ethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate has a molecular weight of 187.19 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-hydroxyimino-4-methyl-3-oxopentanoate is sourced from PubChem (CID 88769538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).