methoxymethyl 2,5-dioxohexanoate

C8H12O5 — CID 130311044

IUPACmethoxymethyl 2,5-dioxohexanoate
SMILESCOCOC(=O)C(=O)CCC(C)=O
InChIInChI=1S/C8H12O5/c1-6(9)3-4-7(10)8(11)13-5-12-2/h3-5H2,1-2H3
InChIKeyYWUVNDWGYGXPGP-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.07
Rot. Bonds6

About methoxymethyl 2,5-dioxohexanoate

methoxymethyl 2,5-dioxohexanoate (PubChem CID 130311044) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is methoxymethyl 2,5-dioxohexanoate.

Molecular Properties

Compound Namemethoxymethyl 2,5-dioxohexanoate
PubChem CID130311044
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namemethoxymethyl 2,5-dioxohexanoate
SMILESCOCOC(=O)C(=O)CCC(C)=O
InChIInChI=1S/C8H12O5/c1-6(9)3-4-7(10)8(11)13-5-12-2/h3-5H2,1-2H3
InChIKeyYWUVNDWGYGXPGP-UHFFFAOYSA-N
XLogP0.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methoxymethyl 2,5-dioxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 2,5-dioxohexanoate?
The IUPAC name of methoxymethyl 2,5-dioxohexanoate (CID 130311044) is methoxymethyl 2,5-dioxohexanoate.
What is the SMILES notation for methoxymethyl 2,5-dioxohexanoate?
The canonical SMILES for methoxymethyl 2,5-dioxohexanoate is COCOC(=O)C(=O)CCC(C)=O.
What is the InChIKey of methoxymethyl 2,5-dioxohexanoate?
The InChIKey is YWUVNDWGYGXPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-6(9)3-4-7(10)8(11)13-5-12-2/h3-5H2,1-2H3.
What are the key properties of methoxymethyl 2,5-dioxohexanoate?
methoxymethyl 2,5-dioxohexanoate has a molecular weight of 188.18 g/mol, XLogP of 0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 2,5-dioxohexanoate is sourced from PubChem (CID 130311044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).