methyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate

C10H12O6 — CID 91301909

IUPACmethyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)C1C(=O)COC1=O
InChIInChI=1S/C10H12O6/c1-15-8(13)4-2-3-6(11)9-7(12)5-16-10(9)14/h9H,2-5H2,1H3
InChIKeyBDQNJMUIOAQNEB-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.36
Rot. Bonds5

About methyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate

methyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate (PubChem CID 91301909) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is methyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate
PubChem CID91301909
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namemethyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)C1C(=O)COC1=O
InChIInChI=1S/C10H12O6/c1-15-8(13)4-2-3-6(11)9-7(12)5-16-10(9)14/h9H,2-5H2,1H3
InChIKeyBDQNJMUIOAQNEB-UHFFFAOYSA-N
XLogP-0.36
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate?
The IUPAC name of methyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate (CID 91301909) is methyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate is COC(=O)CCCC(=O)C1C(=O)COC1=O.
What is the InChIKey of methyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate?
The InChIKey is BDQNJMUIOAQNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-15-8(13)4-2-3-6(11)9-7(12)5-16-10(9)14/h9H,2-5H2,1H3.
What are the key properties of methyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate?
methyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate has a molecular weight of 228.20 g/mol, XLogP of -0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,4-dioxooxolan-3-yl)-5-oxopentanoate is sourced from PubChem (CID 91301909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).