methyl 5-methoxy-3-oxopentanoate

C7H12O4 — CID 542416

IUPACmethyl 5-methoxy-3-oxopentanoate
SMILESCOCCC(=O)CC(=O)OC
InChIInChI=1S/C7H12O4/c1-10-4-3-6(8)5-7(9)11-2/h3-5H2,1-2H3
InChIKeyOPURNNHYTATPKM-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.16
Rot. Bonds5

About methyl 5-methoxy-3-oxopentanoate

methyl 5-methoxy-3-oxopentanoate (PubChem CID 542416) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl 5-methoxy-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-methoxy-3-oxopentanoate
PubChem CID542416
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl 5-methoxy-3-oxopentanoate
SMILESCOCCC(=O)CC(=O)OC
InChIInChI=1S/C7H12O4/c1-10-4-3-6(8)5-7(9)11-2/h3-5H2,1-2H3
InChIKeyOPURNNHYTATPKM-UHFFFAOYSA-N
XLogP0.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-3-oxopentanoate?
The IUPAC name of methyl 5-methoxy-3-oxopentanoate (CID 542416) is methyl 5-methoxy-3-oxopentanoate.
What is the SMILES notation for methyl 5-methoxy-3-oxopentanoate?
The canonical SMILES for methyl 5-methoxy-3-oxopentanoate is COCCC(=O)CC(=O)OC.
What is the InChIKey of methyl 5-methoxy-3-oxopentanoate?
The InChIKey is OPURNNHYTATPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-10-4-3-6(8)5-7(9)11-2/h3-5H2,1-2H3.
What are the key properties of methyl 5-methoxy-3-oxopentanoate?
methyl 5-methoxy-3-oxopentanoate has a molecular weight of 160.17 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-3-oxopentanoate is sourced from PubChem (CID 542416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).