5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid

C10H17NO4 — CID 88783250

IUPAC5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid
SMILESCCC(C)OC(=O)C/C(CC(=O)O)=N/C
InChIInChI=1S/C10H17NO4/c1-4-7(2)15-10(14)6-8(11-3)5-9(12)13/h7H,4-6H2,1-3H3,(H,12,13)/b11-8+
InChIKeyLRDBRXHUPLCUNB-DHZHZOJOSA-N
MW215.25 g/mol
LogP1.26
Rot. Bonds6

About 5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid

5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid (PubChem CID 88783250) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid.

Molecular Properties

Compound Name5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid
PubChem CID88783250
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid
SMILESCCC(C)OC(=O)C/C(CC(=O)O)=N/C
InChIInChI=1S/C10H17NO4/c1-4-7(2)15-10(14)6-8(11-3)5-9(12)13/h7H,4-6H2,1-3H3,(H,12,13)/b11-8+
InChIKeyLRDBRXHUPLCUNB-DHZHZOJOSA-N
XLogP1.26
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid?
The IUPAC name of 5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid (CID 88783250) is 5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid.
What is the SMILES notation for 5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid?
The canonical SMILES for 5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid is CCC(C)OC(=O)C/C(CC(=O)O)=N/C.
What is the InChIKey of 5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid?
The InChIKey is LRDBRXHUPLCUNB-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H17NO4/c1-4-7(2)15-10(14)6-8(11-3)5-9(12)13/h7H,4-6H2,1-3H3,(H,12,13)/b11-8+.
What are the key properties of 5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid?
5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid has a molecular weight of 215.25 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yloxy-3-methylimino-5-oxopentanoic acid is sourced from PubChem (CID 88783250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).