methyl 2,4,5-trioxohexanoate

C7H8O5 — CID 59168434

IUPACmethyl 2,4,5-trioxohexanoate
SMILESCOC(=O)C(=O)CC(=O)C(C)=O
InChIInChI=1S/C7H8O5/c1-4(8)5(9)3-6(10)7(11)12-2/h3H2,1-2H3
InChIKeyDZDYLFHUCDDUKW-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.72
Rot. Bonds4

About methyl 2,4,5-trioxohexanoate

methyl 2,4,5-trioxohexanoate (PubChem CID 59168434) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is methyl 2,4,5-trioxohexanoate.

Molecular Properties

Compound Namemethyl 2,4,5-trioxohexanoate
PubChem CID59168434
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Namemethyl 2,4,5-trioxohexanoate
SMILESCOC(=O)C(=O)CC(=O)C(C)=O
InChIInChI=1S/C7H8O5/c1-4(8)5(9)3-6(10)7(11)12-2/h3H2,1-2H3
InChIKeyDZDYLFHUCDDUKW-UHFFFAOYSA-N
XLogP-0.72
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2,4,5-trioxohexanoate 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 2-oxopropanoate;hydrate
CID 172759960
CID 87704486
CID 87704486
ethane;methyl 2-oxopropanoate
CID 142946473
methyl 3-chloro-2-oxopropanoate
CID 12530121
dimethyl oxalate
CID 11120
dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate
CID 134715323
dimethyl 2-oxopentanedioate
CID 25775
dimethyl oxalate;hydrochloride
CID 172754902
dimethyl 2-(1-chloropropan-2-ylidene)propanedioate
CID 14714590
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
methyl (4S)-4-bromo-2-oxopentanoate
CID 122691056
methyl 7-amino-2,7-dioxoheptanoate
CID 146281507

Frequently Asked Questions

What is the IUPAC name of methyl 2,4,5-trioxohexanoate?
The IUPAC name of methyl 2,4,5-trioxohexanoate (CID 59168434) is methyl 2,4,5-trioxohexanoate.
What is the SMILES notation for methyl 2,4,5-trioxohexanoate?
The canonical SMILES for methyl 2,4,5-trioxohexanoate is COC(=O)C(=O)CC(=O)C(C)=O.
What is the InChIKey of methyl 2,4,5-trioxohexanoate?
The InChIKey is DZDYLFHUCDDUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c1-4(8)5(9)3-6(10)7(11)12-2/h3H2,1-2H3.
What are the key properties of methyl 2,4,5-trioxohexanoate?
methyl 2,4,5-trioxohexanoate has a molecular weight of 172.14 g/mol, XLogP of -0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,5-trioxohexanoate is sourced from PubChem (CID 59168434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).