[1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate

C14H22O6 — CID 59648747

IUPAC[1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OC(C)C(=O)OCCCCOC
InChIInChI=1S/C14H22O6/c1-10(9-11(2)15)13(16)20-12(3)14(17)19-8-6-5-7-18-4/h12H,1,5-9H2,2-4H3
InChIKeyXWXFLMDXMKNLAS-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.42
Rot. Bonds10

About [1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate

[1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate (PubChem CID 59648747) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is [1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate.

Molecular Properties

Compound Name[1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate
PubChem CID59648747
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name[1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OC(C)C(=O)OCCCCOC
InChIInChI=1S/C14H22O6/c1-10(9-11(2)15)13(16)20-12(3)14(17)19-8-6-5-7-18-4/h12H,1,5-9H2,2-4H3
InChIKeyXWXFLMDXMKNLAS-UHFFFAOYSA-N
XLogP1.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate?
The IUPAC name of [1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate (CID 59648747) is [1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate.
What is the SMILES notation for [1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate?
The canonical SMILES for [1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate is C=C(CC(C)=O)C(=O)OC(C)C(=O)OCCCCOC.
What is the InChIKey of [1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate?
The InChIKey is XWXFLMDXMKNLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-10(9-11(2)15)13(16)20-12(3)14(17)19-8-6-5-7-18-4/h12H,1,5-9H2,2-4H3.
What are the key properties of [1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate?
[1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate has a molecular weight of 286.32 g/mol, XLogP of 1.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxybutoxy)-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate is sourced from PubChem (CID 59648747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).