3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid

C11H16O6 — CID 151479834

IUPAC3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid
SMILESCCC(C)OC(C(C)=O)(C(C)=O)C(=O)C(=O)O
InChIInChI=1S/C11H16O6/c1-5-6(2)17-11(7(3)12,8(4)13)9(14)10(15)16/h6H,5H2,1-4H3,(H,15,16)
InChIKeyPMFSIBOKWYGFHA-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.37
Rot. Bonds7

About 3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid

3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid (PubChem CID 151479834) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid.

Molecular Properties

Compound Name3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid
PubChem CID151479834
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid
SMILESCCC(C)OC(C(C)=O)(C(C)=O)C(=O)C(=O)O
InChIInChI=1S/C11H16O6/c1-5-6(2)17-11(7(3)12,8(4)13)9(14)10(15)16/h6H,5H2,1-4H3,(H,15,16)
InChIKeyPMFSIBOKWYGFHA-UHFFFAOYSA-N
XLogP0.37
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane
CID 175090466
2-butan-2-yloxyprop-2-enoic acid
CID 87059295
(2S,4S)-2,4-bis[(2S)-butan-2-yl]pentanedioic acid
CID 15070778
acetic acid;2-methylbutane
CID 172862544
2,4,4-tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid
CID 18003204
3,3-dimethylbutan-2-one;2-methylbutane
CID 91459434
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
2,3-di(butan-2-yloxy)butanedioic acid
CID 87883512
2-[(2R)-butan-2-yl]oxyacetic acid
CID 92979817
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
butan-2-one;2-hydroperoxybutane
CID 162156312
acetylene;butan-2-yl hydrogen carbonate
CID 87851558

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid?
The IUPAC name of 3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid (CID 151479834) is 3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid.
What is the SMILES notation for 3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid?
The canonical SMILES for 3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid is CCC(C)OC(C(C)=O)(C(C)=O)C(=O)C(=O)O.
What is the InChIKey of 3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid?
The InChIKey is PMFSIBOKWYGFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-5-6(2)17-11(7(3)12,8(4)13)9(14)10(15)16/h6H,5H2,1-4H3,(H,15,16).
What are the key properties of 3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid?
3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid has a molecular weight of 244.24 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid is sourced from PubChem (CID 151479834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).