ethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate

C12H21NO4 — CID 57443247

IUPACethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate
SMILESCCOC(=O)/C(=N\OC)C(CC(C)C)C(C)=O
InChIInChI=1S/C12H21NO4/c1-6-17-12(15)11(13-16-5)10(9(4)14)7-8(2)3/h8,10H,6-7H2,1-5H3/b13-11-
InChIKeyAURADFMZLUCYCD-QBFSEMIESA-N
MW243.30 g/mol
LogP1.80
Rot. Bonds7

About ethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate

ethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate (PubChem CID 57443247) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate
PubChem CID57443247
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate
SMILESCCOC(=O)/C(=N\OC)C(CC(C)C)C(C)=O
InChIInChI=1S/C12H21NO4/c1-6-17-12(15)11(13-16-5)10(9(4)14)7-8(2)3/h8,10H,6-7H2,1-5H3/b13-11-
InChIKeyAURADFMZLUCYCD-QBFSEMIESA-N
XLogP1.80
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate?
The IUPAC name of ethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate (CID 57443247) is ethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate.
What is the SMILES notation for ethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate?
The canonical SMILES for ethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate is CCOC(=O)/C(=N\OC)C(CC(C)C)C(C)=O.
What is the InChIKey of ethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate?
The InChIKey is AURADFMZLUCYCD-QBFSEMIESA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-17-12(15)11(13-16-5)10(9(4)14)7-8(2)3/h8,10H,6-7H2,1-5H3/b13-11-.
What are the key properties of ethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate?
ethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate has a molecular weight of 243.30 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-acetyl-2-methoxyimino-5-methylhexanoate is sourced from PubChem (CID 57443247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).