methane;methoxymethyl 3-oxobutanoate

C14H42O4 — CID 158766940

IUPACmethane;methoxymethyl 3-oxobutanoate
SMILESC.C.C.C.C.C.C.C.COCOC(=O)CC(C)=O
InChIInChI=1S/C6H10O4.8CH4/c1-5(7)3-6(8)10-4-9-2;;;;;;;;/h3-4H2,1-2H3;8*1H4
InChIKeyIPJMGOADUUFKIF-UHFFFAOYSA-N
MW274.49 g/mol
LogP5.20
Rot. Bonds4

About methane;methoxymethyl 3-oxobutanoate

methane;methoxymethyl 3-oxobutanoate (PubChem CID 158766940) has the molecular formula C14H42O4 and a molecular weight of 274.49 g/mol. Its IUPAC name is methane;methoxymethyl 3-oxobutanoate.

Molecular Properties

Compound Namemethane;methoxymethyl 3-oxobutanoate
PubChem CID158766940
Molecular FormulaC14H42O4
Molecular Weight274.49 g/mol
Exact Mass274.31
IUPAC Namemethane;methoxymethyl 3-oxobutanoate
SMILESC.C.C.C.C.C.C.C.COCOC(=O)CC(C)=O
InChIInChI=1S/C6H10O4.8CH4/c1-5(7)3-6(8)10-4-9-2;;;;;;;;/h3-4H2,1-2H3;8*1H4
InChIKeyIPJMGOADUUFKIF-UHFFFAOYSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.49
LogP ≤ 55.20
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 methane;methoxymethyl 3-oxobutanoate?
The IUPAC name of methane;methoxymethyl 3-oxobutanoate (CID 158766940) is methane;methoxymethyl 3-oxobutanoate.
What is the SMILES notation for methane;methoxymethyl 3-oxobutanoate?
The canonical SMILES for methane;methoxymethyl 3-oxobutanoate is C.C.C.C.C.C.C.C.COCOC(=O)CC(C)=O.
What is the InChIKey of methane;methoxymethyl 3-oxobutanoate?
The InChIKey is IPJMGOADUUFKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.8CH4/c1-5(7)3-6(8)10-4-9-2;;;;;;;;/h3-4H2,1-2H3;8*1H4.
What are the key properties of methane;methoxymethyl 3-oxobutanoate?
methane;methoxymethyl 3-oxobutanoate has a molecular weight of 274.49 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methoxymethyl 3-oxobutanoate is sourced from PubChem (CID 158766940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).