4-methyl-2-oxopentanoic acid;2-oxopentanoic acid

C11H18O6 — CID 159940817

IUPAC4-methyl-2-oxopentanoic acid;2-oxopentanoic acid
SMILESCC(C)CC(=O)C(=O)O.CCCC(=O)C(=O)O
InChIInChI=1S/C6H10O3.C5H8O3/c1-4(2)3-5(7)6(8)9;1-2-3-4(6)5(7)8/h4H,3H2,1-2H3,(H,8,9);2-3H2,1H3,(H,7,8)
InChIKeyOAVWDMPOMYFPNV-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.13
Rot. Bonds6

About 4-methyl-2-oxopentanoic acid;2-oxopentanoic acid

4-methyl-2-oxopentanoic acid;2-oxopentanoic acid (PubChem CID 159940817) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-methyl-2-oxopentanoic acid;2-oxopentanoic acid.

Molecular Properties

Compound Name4-methyl-2-oxopentanoic acid;2-oxopentanoic acid
PubChem CID159940817
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name4-methyl-2-oxopentanoic acid;2-oxopentanoic acid
SMILESCC(C)CC(=O)C(=O)O.CCCC(=O)C(=O)O
InChIInChI=1S/C6H10O3.C5H8O3/c1-4(2)3-5(7)6(8)9;1-2-3-4(6)5(7)8/h4H,3H2,1-2H3,(H,8,9);2-3H2,1H3,(H,7,8)
InChIKeyOAVWDMPOMYFPNV-UHFFFAOYSA-N
XLogP1.13
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;4-methyl-2-oxopentanoic acid
CID 173063393
2-oxopentanoic acid;dihydrochloride
CID 143025577
2,8-dimethylnonane-4,5,6-trione
CID 141143930
2-cyano-5-methyl-3-propylhex-2-enoic acid
CID 173257951
2-aminoethanesulfonic acid;4-methyl-2-oxopentanoic acid
CID 87718280
copper;2-oxohexanoic acid
CID 88811226
2-oxo-4-sulfanylpentanoic acid
CID 88696921
2-methyl-5-methylidenenonan-4-one
CID 71483400
3-methylbutanoic acid;pentanoic acid
CID 87150377
(4R,5R)-4,5-dihydroxy-2-oxohexanoic acid
CID 5459929
2,4-dioxoheptanoic acid
CID 23169167
2-oxotricosanoic acid
CID 5312932

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxopentanoic acid;2-oxopentanoic acid?
The IUPAC name of 4-methyl-2-oxopentanoic acid;2-oxopentanoic acid (CID 159940817) is 4-methyl-2-oxopentanoic acid;2-oxopentanoic acid.
What is the SMILES notation for 4-methyl-2-oxopentanoic acid;2-oxopentanoic acid?
The canonical SMILES for 4-methyl-2-oxopentanoic acid;2-oxopentanoic acid is CC(C)CC(=O)C(=O)O.CCCC(=O)C(=O)O.
What is the InChIKey of 4-methyl-2-oxopentanoic acid;2-oxopentanoic acid?
The InChIKey is OAVWDMPOMYFPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C5H8O3/c1-4(2)3-5(7)6(8)9;1-2-3-4(6)5(7)8/h4H,3H2,1-2H3,(H,8,9);2-3H2,1H3,(H,7,8).
What are the key properties of 4-methyl-2-oxopentanoic acid;2-oxopentanoic acid?
4-methyl-2-oxopentanoic acid;2-oxopentanoic acid has a molecular weight of 246.26 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxopentanoic acid;2-oxopentanoic acid is sourced from PubChem (CID 159940817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).