3-methyl-2-oxopentanoic acid

C6H10O3 — CID 47

IUPAC3-methyl-2-oxopentanoic acid
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)
InChIKeyJVQYSWDUAOAHFM-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.69
Rot. Bonds3

About 3-methyl-2-oxopentanoic acid

3-methyl-2-oxopentanoic acid (PubChem CID 47) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 3-methyl-2-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-2-oxopentanoic acid
PubChem CID47
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name3-methyl-2-oxopentanoic acid
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)
InChIKeyJVQYSWDUAOAHFM-UHFFFAOYSA-N
XLogP0.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-2-oxovaleric acid
CID 70
3-Methyl-2-oxobutanoic acid
CID 49
3-Methylpentanoic acid
CID 7755
2-Oxovaleric acid
CID 74563
(S)-3-methyl-2-oxopentanoate
CID 6857401
(3S)-3-methyl-2-oxopentanoic acid
CID 439286
(3R)-3-Methyl-2-oxopentanoic acid
CID 440877
Npc323163
CID 3527278
3-Methyl-2-oxovalerate
CID 4298878
Sodium 3-methyl-2-oxopentanoate
CID 2724058
beta-Methyllevulinic Acid
CID 246523
(S)-3-methyl-pentanoic acid
CID 642230

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxopentanoic acid?
The IUPAC name of 3-methyl-2-oxopentanoic acid (CID 47) is 3-methyl-2-oxopentanoic acid.
What is the SMILES notation for 3-methyl-2-oxopentanoic acid?
The canonical SMILES for 3-methyl-2-oxopentanoic acid is CCC(C)C(=O)C(=O)O.
What is the InChIKey of 3-methyl-2-oxopentanoic acid?
The InChIKey is JVQYSWDUAOAHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9).
What are the key properties of 3-methyl-2-oxopentanoic acid?
3-methyl-2-oxopentanoic acid has a molecular weight of 130.14 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxopentanoic acid is sourced from PubChem (CID 47), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).