[2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate

C13H20O9 — CID 59917815

IUPAC[2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate
SMILESCOCCOC(=O)COC(=O)CC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C13H20O9/c1-8(14)13(18)22-9(2)10(15)6-11(16)21-7-12(17)20-5-4-19-3/h8-9,14H,4-7H2,1-3H3
InChIKeyZQLIFRCPLPRDHB-UHFFFAOYSA-N
MW320.29 g/mol
LogP-1.01
Rot. Bonds10

About [2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate

[2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate (PubChem CID 59917815) has the molecular formula C13H20O9 and a molecular weight of 320.29 g/mol. Its IUPAC name is [2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate.

Molecular Properties

Compound Name[2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate
PubChem CID59917815
Molecular FormulaC13H20O9
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Name[2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate
SMILESCOCCOC(=O)COC(=O)CC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C13H20O9/c1-8(14)13(18)22-9(2)10(15)6-11(16)21-7-12(17)20-5-4-19-3/h8-9,14H,4-7H2,1-3H3
InChIKeyZQLIFRCPLPRDHB-UHFFFAOYSA-N
XLogP-1.01
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
The IUPAC name of [2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate (CID 59917815) is [2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate.
What is the SMILES notation for [2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
The canonical SMILES for [2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate is COCCOC(=O)COC(=O)CC(=O)C(C)OC(=O)C(C)O.
What is the InChIKey of [2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
The InChIKey is ZQLIFRCPLPRDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O9/c1-8(14)13(18)22-9(2)10(15)6-11(16)21-7-12(17)20-5-4-19-3/h8-9,14H,4-7H2,1-3H3.
What are the key properties of [2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
[2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate has a molecular weight of 320.29 g/mol, XLogP of -1.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethoxy)-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate is sourced from PubChem (CID 59917815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).