methoxymethyl 3-oxobutanoate

C6H10O4 — CID 22942597

IUPACmethoxymethyl 3-oxobutanoate
SMILESCOCOC(=O)CC(C)=O
InChIInChI=1S/C6H10O4/c1-5(7)3-6(8)10-4-9-2/h3-4H2,1-2H3
InChIKeyDKSTUFUBEHFTJO-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.11
Rot. Bonds4

About methoxymethyl 3-oxobutanoate

methoxymethyl 3-oxobutanoate (PubChem CID 22942597) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is methoxymethyl 3-oxobutanoate.

Molecular Properties

Compound Namemethoxymethyl 3-oxobutanoate
PubChem CID22942597
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Namemethoxymethyl 3-oxobutanoate
SMILESCOCOC(=O)CC(C)=O
InChIInChI=1S/C6H10O4/c1-5(7)3-6(8)10-4-9-2/h3-4H2,1-2H3
InChIKeyDKSTUFUBEHFTJO-UHFFFAOYSA-N
XLogP0.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methoxymethyl 3-oxobutanoate?
The IUPAC name of methoxymethyl 3-oxobutanoate (CID 22942597) is methoxymethyl 3-oxobutanoate.
What is the SMILES notation for methoxymethyl 3-oxobutanoate?
The canonical SMILES for methoxymethyl 3-oxobutanoate is COCOC(=O)CC(C)=O.
What is the InChIKey of methoxymethyl 3-oxobutanoate?
The InChIKey is DKSTUFUBEHFTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-5(7)3-6(8)10-4-9-2/h3-4H2,1-2H3.
What are the key properties of methoxymethyl 3-oxobutanoate?
methoxymethyl 3-oxobutanoate has a molecular weight of 146.14 g/mol, XLogP of 0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 3-oxobutanoate is sourced from PubChem (CID 22942597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).