3-methyl-2-oxopentanoate

C6H9O3- — CID 4298878

IUPAC3-methyl-2-oxopentanoate
SMILESCCC(C)C(=O)C(=O)[O-]
InChIInChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1
InChIKeyJVQYSWDUAOAHFM-UHFFFAOYSA-M
MW129.13 g/mol
LogP-0.65
Rot. Bonds3

About 3-methyl-2-oxopentanoate

3-methyl-2-oxopentanoate (PubChem CID 4298878) has the molecular formula C6H9O3- and a molecular weight of 129.13 g/mol. Its IUPAC name is 3-methyl-2-oxopentanoate.

Molecular Properties

Compound Name3-methyl-2-oxopentanoate
PubChem CID4298878
Molecular FormulaC6H9O3-
Molecular Weight129.13 g/mol
Exact Mass129.06
IUPAC Name3-methyl-2-oxopentanoate
SMILESCCC(C)C(=O)C(=O)[O-]
InChIInChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1
InChIKeyJVQYSWDUAOAHFM-UHFFFAOYSA-M
XLogP-0.65
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.13
LogP ≤ 5-0.65
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 3-methyl-2-oxopentanoate?
The IUPAC name of 3-methyl-2-oxopentanoate (CID 4298878) is 3-methyl-2-oxopentanoate.
What is the SMILES notation for 3-methyl-2-oxopentanoate?
The canonical SMILES for 3-methyl-2-oxopentanoate is CCC(C)C(=O)C(=O)[O-].
What is the InChIKey of 3-methyl-2-oxopentanoate?
The InChIKey is JVQYSWDUAOAHFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1.
What are the key properties of 3-methyl-2-oxopentanoate?
3-methyl-2-oxopentanoate has a molecular weight of 129.13 g/mol, XLogP of -0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxopentanoate is sourced from PubChem (CID 4298878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).