methyl 4,4-dimethyl-2-oxopentanoate

C8H14O3 — CID 13353652

IUPACmethyl 4,4-dimethyl-2-oxopentanoate
SMILESCOC(=O)C(=O)CC(C)(C)C
InChIInChI=1S/C8H14O3/c1-8(2,3)5-6(9)7(10)11-4/h5H2,1-4H3
InChIKeyFLFCBIQKZLCIKY-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.16
Rot. Bonds2

About methyl 4,4-dimethyl-2-oxopentanoate

methyl 4,4-dimethyl-2-oxopentanoate (PubChem CID 13353652) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 4,4-dimethyl-2-oxopentanoate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-2-oxopentanoate
PubChem CID13353652
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 4,4-dimethyl-2-oxopentanoate
SMILESCOC(=O)C(=O)CC(C)(C)C
InChIInChI=1S/C8H14O3/c1-8(2,3)5-6(9)7(10)11-4/h5H2,1-4H3
InChIKeyFLFCBIQKZLCIKY-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.16
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 4,4-dimethyl-2-oxopentanoate?
The IUPAC name of methyl 4,4-dimethyl-2-oxopentanoate (CID 13353652) is methyl 4,4-dimethyl-2-oxopentanoate.
What is the SMILES notation for methyl 4,4-dimethyl-2-oxopentanoate?
The canonical SMILES for methyl 4,4-dimethyl-2-oxopentanoate is COC(=O)C(=O)CC(C)(C)C.
What is the InChIKey of methyl 4,4-dimethyl-2-oxopentanoate?
The InChIKey is FLFCBIQKZLCIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-8(2,3)5-6(9)7(10)11-4/h5H2,1-4H3.
What are the key properties of methyl 4,4-dimethyl-2-oxopentanoate?
methyl 4,4-dimethyl-2-oxopentanoate has a molecular weight of 158.20 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-2-oxopentanoate is sourced from PubChem (CID 13353652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).