4-acetyl-3-methyl-5-oxohexanoic acid

C9H14O4 — CID 89387948

IUPAC4-acetyl-3-methyl-5-oxohexanoic acid
SMILESCC(=O)C(C(C)=O)C(C)CC(=O)O
InChIInChI=1S/C9H14O4/c1-5(4-8(12)13)9(6(2)10)7(3)11/h5,9H,4H2,1-3H3,(H,12,13)
InChIKeyYEZYQXOAVDYSAP-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.89
Rot. Bonds5

About 4-acetyl-3-methyl-5-oxohexanoic acid

4-acetyl-3-methyl-5-oxohexanoic acid (PubChem CID 89387948) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-acetyl-3-methyl-5-oxohexanoic acid.

Molecular Properties

Compound Name4-acetyl-3-methyl-5-oxohexanoic acid
PubChem CID89387948
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name4-acetyl-3-methyl-5-oxohexanoic acid
SMILESCC(=O)C(C(C)=O)C(C)CC(=O)O
InChIInChI=1S/C9H14O4/c1-5(4-8(12)13)9(6(2)10)7(3)11/h5,9H,4H2,1-3H3,(H,12,13)
InChIKeyYEZYQXOAVDYSAP-UHFFFAOYSA-N
XLogP0.89
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-5-oxohexanoic acid
CID 13348293
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
3-acetylpentanedioic acid
CID 19838981
3-methylbutanoic acid
CID 20849036
4-amino-3,5-dimethylhexanoic acid
CID 102537839
(2R,3S)-2-amino-3-methylpentanedioic acid
CID 6604760
2-aminobutanedioic acid;bis(2-aminopropanoic acid)
CID 154929079
(3R)-2-amino-3-methylpentanedioic acid
CID 90857110
CID 87948469
CID 87948469
argon;3-methylbutanoic acid
CID 158006921
4-amino-3,5,5-trimethylhexanoic acid
CID 116938121
6-methoxy-3,4-dimethylhexanoic acid
CID 116500421

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-methyl-5-oxohexanoic acid?
The IUPAC name of 4-acetyl-3-methyl-5-oxohexanoic acid (CID 89387948) is 4-acetyl-3-methyl-5-oxohexanoic acid.
What is the SMILES notation for 4-acetyl-3-methyl-5-oxohexanoic acid?
The canonical SMILES for 4-acetyl-3-methyl-5-oxohexanoic acid is CC(=O)C(C(C)=O)C(C)CC(=O)O.
What is the InChIKey of 4-acetyl-3-methyl-5-oxohexanoic acid?
The InChIKey is YEZYQXOAVDYSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-5(4-8(12)13)9(6(2)10)7(3)11/h5,9H,4H2,1-3H3,(H,12,13).
What are the key properties of 4-acetyl-3-methyl-5-oxohexanoic acid?
4-acetyl-3-methyl-5-oxohexanoic acid has a molecular weight of 186.21 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-methyl-5-oxohexanoic acid is sourced from PubChem (CID 89387948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).