methyl 3-oxo-4-propoxyiminobutanoate

C8H13NO4 — CID 57090710

IUPACmethyl 3-oxo-4-propoxyiminobutanoate
SMILESCCCON=CC(=O)CC(=O)OC
InChIInChI=1S/C8H13NO4/c1-3-4-13-9-6-7(10)5-8(11)12-2/h6H,3-5H2,1-2H3
InChIKeyKVLOIMGWEMSQHD-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.53
Rot. Bonds6

About methyl 3-oxo-4-propoxyiminobutanoate

methyl 3-oxo-4-propoxyiminobutanoate (PubChem CID 57090710) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl 3-oxo-4-propoxyiminobutanoate.

Molecular Properties

Compound Namemethyl 3-oxo-4-propoxyiminobutanoate
PubChem CID57090710
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl 3-oxo-4-propoxyiminobutanoate
SMILESCCCON=CC(=O)CC(=O)OC
InChIInChI=1S/C8H13NO4/c1-3-4-13-9-6-7(10)5-8(11)12-2/h6H,3-5H2,1-2H3
InChIKeyKVLOIMGWEMSQHD-UHFFFAOYSA-N
XLogP0.53
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.53
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 3-oxo-4-propoxyiminobutanoate?
The IUPAC name of methyl 3-oxo-4-propoxyiminobutanoate (CID 57090710) is methyl 3-oxo-4-propoxyiminobutanoate.
What is the SMILES notation for methyl 3-oxo-4-propoxyiminobutanoate?
The canonical SMILES for methyl 3-oxo-4-propoxyiminobutanoate is CCCON=CC(=O)CC(=O)OC.
What is the InChIKey of methyl 3-oxo-4-propoxyiminobutanoate?
The InChIKey is KVLOIMGWEMSQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-4-13-9-6-7(10)5-8(11)12-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 3-oxo-4-propoxyiminobutanoate?
methyl 3-oxo-4-propoxyiminobutanoate has a molecular weight of 187.19 g/mol, XLogP of 0.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-propoxyiminobutanoate is sourced from PubChem (CID 57090710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).