4-methyl-2-oxopentanoic acid

C6H10O3 — CID 70

IUPAC4-methyl-2-oxopentanoic acid
SMILESCC(C)CC(=O)C(=O)O
InChIInChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChIKeyBKAJNAXTPSGJCU-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.69
Rot. Bonds3

About 4-methyl-2-oxopentanoic acid

4-methyl-2-oxopentanoic acid (PubChem CID 70) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 4-methyl-2-oxopentanoic acid.

Molecular Properties

Compound Name4-methyl-2-oxopentanoic acid
PubChem CID70
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name4-methyl-2-oxopentanoic acid
SMILESCC(C)CC(=O)C(=O)O
InChIInChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChIKeyBKAJNAXTPSGJCU-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

3-Methyl-2-oxobutanoic acid
CID 49
Isocaproic acid
CID 12587
2-Methylvaleric acid
CID 7341
alpha-Keto-beta-methylvaleric acid
CID 47
(S)-3-methyl-2-oxopentanoate
CID 6857401
2-Oxovaleric acid
CID 74563
2-Methyl-3-oxopentanoic acid
CID 189028
(3S)-3-methyl-2-oxopentanoic acid
CID 439286
Sodium 4-methyl-2-oxovalerate
CID 4137900
(3R)-3-Methyl-2-oxopentanoic acid
CID 440877
3-Methyl-2-oxovalerate
CID 4298878
Npc323163
CID 3527278

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxopentanoic acid?
The IUPAC name of 4-methyl-2-oxopentanoic acid (CID 70) is 4-methyl-2-oxopentanoic acid.
What is the SMILES notation for 4-methyl-2-oxopentanoic acid?
The canonical SMILES for 4-methyl-2-oxopentanoic acid is CC(C)CC(=O)C(=O)O.
What is the InChIKey of 4-methyl-2-oxopentanoic acid?
The InChIKey is BKAJNAXTPSGJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9).
What are the key properties of 4-methyl-2-oxopentanoic acid?
4-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 4-methyl-2-oxopentanoic acid is sourced from PubChem (CID 70), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).