methyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate

C13H16O8 — CID 54157426

IUPACmethyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)C1C(=O)OC(CC(=O)OC)C1=O
InChIInChI=1S/C13H16O8/c1-19-9(15)5-3-4-7(14)11-12(17)8(21-13(11)18)6-10(16)20-2/h8,11H,3-6H2,1-2H3
InChIKeyOMBKCQIXKNUMKF-UHFFFAOYSA-N
MW300.26 g/mol
LogP-0.43
Rot. Bonds7

About methyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate

methyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate (PubChem CID 54157426) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is methyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate
PubChem CID54157426
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Namemethyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)C1C(=O)OC(CC(=O)OC)C1=O
InChIInChI=1S/C13H16O8/c1-19-9(15)5-3-4-7(14)11-12(17)8(21-13(11)18)6-10(16)20-2/h8,11H,3-6H2,1-2H3
InChIKeyOMBKCQIXKNUMKF-UHFFFAOYSA-N
XLogP-0.43
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate (CID 54157426) is methyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate is COC(=O)CCCC(=O)C1C(=O)OC(CC(=O)OC)C1=O.
What is the InChIKey of methyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate?
The InChIKey is OMBKCQIXKNUMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O8/c1-19-9(15)5-3-4-7(14)11-12(17)8(21-13(11)18)6-10(16)20-2/h8,11H,3-6H2,1-2H3.
What are the key properties of methyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate?
methyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate has a molecular weight of 300.26 g/mol, XLogP of -0.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(2-methoxy-2-oxoethyl)-2,4-dioxooxolan-3-yl]-5-oxopentanoate is sourced from PubChem (CID 54157426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).