methyl 4-butoxyimino-3-oxobutanoate

C9H15NO4 — CID 57059621

IUPACmethyl 4-butoxyimino-3-oxobutanoate
SMILESCCCCON=CC(=O)CC(=O)OC
InChIInChI=1S/C9H15NO4/c1-3-4-5-14-10-7-8(11)6-9(12)13-2/h7H,3-6H2,1-2H3
InChIKeyNKZZFJHPHMPKRW-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.92
Rot. Bonds7

About methyl 4-butoxyimino-3-oxobutanoate

methyl 4-butoxyimino-3-oxobutanoate (PubChem CID 57059621) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 4-butoxyimino-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-butoxyimino-3-oxobutanoate
PubChem CID57059621
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl 4-butoxyimino-3-oxobutanoate
SMILESCCCCON=CC(=O)CC(=O)OC
InChIInChI=1S/C9H15NO4/c1-3-4-5-14-10-7-8(11)6-9(12)13-2/h7H,3-6H2,1-2H3
InChIKeyNKZZFJHPHMPKRW-UHFFFAOYSA-N
XLogP0.92
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 methyl 4-butoxyimino-3-oxobutanoate?
The IUPAC name of methyl 4-butoxyimino-3-oxobutanoate (CID 57059621) is methyl 4-butoxyimino-3-oxobutanoate.
What is the SMILES notation for methyl 4-butoxyimino-3-oxobutanoate?
The canonical SMILES for methyl 4-butoxyimino-3-oxobutanoate is CCCCON=CC(=O)CC(=O)OC.
What is the InChIKey of methyl 4-butoxyimino-3-oxobutanoate?
The InChIKey is NKZZFJHPHMPKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-4-5-14-10-7-8(11)6-9(12)13-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 4-butoxyimino-3-oxobutanoate?
methyl 4-butoxyimino-3-oxobutanoate has a molecular weight of 201.22 g/mol, XLogP of 0.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butoxyimino-3-oxobutanoate is sourced from PubChem (CID 57059621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).