methyl 4-methyl-2-oxopentanoate

C7H12O3 — CID 546077

IUPACmethyl 4-methyl-2-oxopentanoate
SMILESCOC(=O)C(=O)CC(C)C
InChIInChI=1S/C7H12O3/c1-5(2)4-6(8)7(9)10-3/h5H,4H2,1-3H3
InChIKeyLFVDEVQENPHSSD-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.77
Rot. Bonds3

About methyl 4-methyl-2-oxopentanoate

methyl 4-methyl-2-oxopentanoate (PubChem CID 546077) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is methyl 4-methyl-2-oxopentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-oxopentanoate
PubChem CID546077
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namemethyl 4-methyl-2-oxopentanoate
SMILESCOC(=O)C(=O)CC(C)C
InChIInChI=1S/C7H12O3/c1-5(2)4-6(8)7(9)10-3/h5H,4H2,1-3H3
InChIKeyLFVDEVQENPHSSD-UHFFFAOYSA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-oxopentanoate?
The IUPAC name of methyl 4-methyl-2-oxopentanoate (CID 546077) is methyl 4-methyl-2-oxopentanoate.
What is the SMILES notation for methyl 4-methyl-2-oxopentanoate?
The canonical SMILES for methyl 4-methyl-2-oxopentanoate is COC(=O)C(=O)CC(C)C.
What is the InChIKey of methyl 4-methyl-2-oxopentanoate?
The InChIKey is LFVDEVQENPHSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-5(2)4-6(8)7(9)10-3/h5H,4H2,1-3H3.
What are the key properties of methyl 4-methyl-2-oxopentanoate?
methyl 4-methyl-2-oxopentanoate has a molecular weight of 144.17 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-oxopentanoate is sourced from PubChem (CID 546077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).