tert-butyl 6-methoxy-3-oxohexanoate

C11H20O4 — CID 10036248

IUPACtert-butyl 6-methoxy-3-oxohexanoate
SMILESCOCCCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O4/c1-11(2,3)15-10(13)8-9(12)6-5-7-14-4/h5-8H2,1-4H3
InChIKeyFQPIJGZAPDUCOR-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.71
Rot. Bonds6

About tert-butyl 6-methoxy-3-oxohexanoate

tert-butyl 6-methoxy-3-oxohexanoate (PubChem CID 10036248) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is tert-butyl 6-methoxy-3-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 6-methoxy-3-oxohexanoate
PubChem CID10036248
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nametert-butyl 6-methoxy-3-oxohexanoate
SMILESCOCCCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O4/c1-11(2,3)15-10(13)8-9(12)6-5-7-14-4/h5-8H2,1-4H3
InChIKeyFQPIJGZAPDUCOR-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methoxy-3-oxohexanoate?
The IUPAC name of tert-butyl 6-methoxy-3-oxohexanoate (CID 10036248) is tert-butyl 6-methoxy-3-oxohexanoate.
What is the SMILES notation for tert-butyl 6-methoxy-3-oxohexanoate?
The canonical SMILES for tert-butyl 6-methoxy-3-oxohexanoate is COCCCC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-methoxy-3-oxohexanoate?
The InChIKey is FQPIJGZAPDUCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-11(2,3)15-10(13)8-9(12)6-5-7-14-4/h5-8H2,1-4H3.
What are the key properties of tert-butyl 6-methoxy-3-oxohexanoate?
tert-butyl 6-methoxy-3-oxohexanoate has a molecular weight of 216.28 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methoxy-3-oxohexanoate is sourced from PubChem (CID 10036248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).