methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate

C9H14O6 — CID 115353614

IUPACmethyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate
SMILESCOC(=O)C(=O)C(C)C(=O)C(OC)OC
InChIInChI=1S/C9H14O6/c1-5(6(10)8(12)13-2)7(11)9(14-3)15-4/h5,9H,1-4H3
InChIKeyGIJIXZUZSIBIHS-UHFFFAOYSA-N
MW218.20 g/mol
LogP-0.45
Rot. Bonds6

About methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate

methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate (PubChem CID 115353614) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate.

Molecular Properties

Compound Namemethyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate
PubChem CID115353614
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namemethyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate
SMILESCOC(=O)C(=O)C(C)C(=O)C(OC)OC
InChIInChI=1S/C9H14O6/c1-5(6(10)8(12)13-2)7(11)9(14-3)15-4/h5,9H,1-4H3
InChIKeyGIJIXZUZSIBIHS-UHFFFAOYSA-N
XLogP-0.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate
CID 115353612
1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate
CID 174942063
1,1-dibromo-3,3-dimethoxypropan-2-one
CID 87703915
methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate
CID 10942471
dimethyl oxalate
CID 11120
dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine
CID 161087887
5-methoxy-3-methyl-4,5-dioxopentanoic acid
CID 87149021
dimethyl oxalate;hydrochloride
CID 172754902
methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate
CID 166696612
methyl (3S)-3,4-dihydroxy-2-oxobutanoate
CID 54573804
methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate
CID 101357597
1-O-ethyl 4-O-methyl 2-methoxy-3-oxobutanedioate
CID 141414463

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate?
The IUPAC name of methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate (CID 115353614) is methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate.
What is the SMILES notation for methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate?
The canonical SMILES for methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate is COC(=O)C(=O)C(C)C(=O)C(OC)OC.
What is the InChIKey of methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate?
The InChIKey is GIJIXZUZSIBIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-5(6(10)8(12)13-2)7(11)9(14-3)15-4/h5,9H,1-4H3.
What are the key properties of methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate?
methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate has a molecular weight of 218.20 g/mol, XLogP of -0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate is sourced from PubChem (CID 115353614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).