4-acetyl-5-methyl-6-oxohexanoic acid

C9H14O4 — CID 175177394

IUPAC4-acetyl-5-methyl-6-oxohexanoic acid
SMILESCC(=O)C(CCC(=O)O)C(C)C=O
InChIInChI=1S/C9H14O4/c1-6(5-10)8(7(2)11)3-4-9(12)13/h5-6,8H,3-4H2,1-2H3,(H,12,13)
InChIKeyKUQOTXGHDMXUCU-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.89
Rot. Bonds6

About 4-acetyl-5-methyl-6-oxohexanoic acid

4-acetyl-5-methyl-6-oxohexanoic acid (PubChem CID 175177394) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-acetyl-5-methyl-6-oxohexanoic acid.

Molecular Properties

Compound Name4-acetyl-5-methyl-6-oxohexanoic acid
PubChem CID175177394
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name4-acetyl-5-methyl-6-oxohexanoic acid
SMILESCC(=O)C(CCC(=O)O)C(C)C=O
InChIInChI=1S/C9H14O4/c1-6(5-10)8(7(2)11)3-4-9(12)13/h5-6,8H,3-4H2,1-2H3,(H,12,13)
InChIKeyKUQOTXGHDMXUCU-UHFFFAOYSA-N
XLogP0.89
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-formyl-5-methylhexanoic acid
CID 141229887
4-amino-5-oxopentanoic acid;dihydrochloride
CID 23172563
(4S)-4-amino-5-oxopentanoic acid;methane
CID 162048399
(4S)-4-acetamido-5-oxopentanoic acid
CID 57465512
(2R)-2-aminopentanedioic acid;formamide
CID 87175197
(4R)-4-(dimethylamino)pentanoic acid
CID 92669584
4-(dimethylamino)pentanoic acid
CID 18442969
formic acid;3-methylhexanedioic acid
CID 91009352
magnesium;hydride;4-methylpentanoic acid
CID 174689724
(E)-4,5-dimethyloct-6-enoic acid
CID 155168801
3-(1-hydroxyethyl)heptane-2,6-dione
CID 175277175
acetic acid;butanedioic acid;(E)-but-2-enedioic acid
CID 158453165

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-methyl-6-oxohexanoic acid?
The IUPAC name of 4-acetyl-5-methyl-6-oxohexanoic acid (CID 175177394) is 4-acetyl-5-methyl-6-oxohexanoic acid.
What is the SMILES notation for 4-acetyl-5-methyl-6-oxohexanoic acid?
The canonical SMILES for 4-acetyl-5-methyl-6-oxohexanoic acid is CC(=O)C(CCC(=O)O)C(C)C=O.
What is the InChIKey of 4-acetyl-5-methyl-6-oxohexanoic acid?
The InChIKey is KUQOTXGHDMXUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(5-10)8(7(2)11)3-4-9(12)13/h5-6,8H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 4-acetyl-5-methyl-6-oxohexanoic acid?
4-acetyl-5-methyl-6-oxohexanoic acid has a molecular weight of 186.21 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-methyl-6-oxohexanoic acid is sourced from PubChem (CID 175177394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).