acetyl 3-butoxy-2,4-dioxopentanoate

C11H16O6 — CID 174421804

IUPACacetyl 3-butoxy-2,4-dioxopentanoate
SMILESCCCCOC(C(C)=O)C(=O)C(=O)OC(C)=O
InChIInChI=1S/C11H16O6/c1-4-5-6-16-10(7(2)12)9(14)11(15)17-8(3)13/h10H,4-6H2,1-3H3
InChIKeyICYDGIIDFDKCFE-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.42
Rot. Bonds7

About acetyl 3-butoxy-2,4-dioxopentanoate

acetyl 3-butoxy-2,4-dioxopentanoate (PubChem CID 174421804) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is acetyl 3-butoxy-2,4-dioxopentanoate.

Molecular Properties

Compound Nameacetyl 3-butoxy-2,4-dioxopentanoate
PubChem CID174421804
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Nameacetyl 3-butoxy-2,4-dioxopentanoate
SMILESCCCCOC(C(C)=O)C(=O)C(=O)OC(C)=O
InChIInChI=1S/C11H16O6/c1-4-5-6-16-10(7(2)12)9(14)11(15)17-8(3)13/h10H,4-6H2,1-3H3
InChIKeyICYDGIIDFDKCFE-UHFFFAOYSA-N
XLogP0.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-butoxy-3-oxobutanoate
CID 87813852
acetyl 3-hydroxy-2-oxohexanoate;alumane
CID 174378337
S-[(1S)-1-butoxyethyl] ethanethioate
CID 129365643
acetyl 2-oxoundecanoate;zinc
CID 175267632
acetyl 3-methyl-2-oxobutanoate
CID 154209478
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
3-pentoxybutan-2-one
CID 43801294
acetyl 3-chloro-2-oxopentanoate
CID 175241651
butyl 2-acetyl-3-oxobutanoate
CID 4571459
2-acetyl-4,4-dibutoxy-3-oxobutanoic acid
CID 150375391
CID 159701402
CID 159701402
CID 159328585
CID 159328585

Frequently Asked Questions

What is the IUPAC name of acetyl 3-butoxy-2,4-dioxopentanoate?
The IUPAC name of acetyl 3-butoxy-2,4-dioxopentanoate (CID 174421804) is acetyl 3-butoxy-2,4-dioxopentanoate.
What is the SMILES notation for acetyl 3-butoxy-2,4-dioxopentanoate?
The canonical SMILES for acetyl 3-butoxy-2,4-dioxopentanoate is CCCCOC(C(C)=O)C(=O)C(=O)OC(C)=O.
What is the InChIKey of acetyl 3-butoxy-2,4-dioxopentanoate?
The InChIKey is ICYDGIIDFDKCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-5-6-16-10(7(2)12)9(14)11(15)17-8(3)13/h10H,4-6H2,1-3H3.
What are the key properties of acetyl 3-butoxy-2,4-dioxopentanoate?
acetyl 3-butoxy-2,4-dioxopentanoate has a molecular weight of 244.24 g/mol, XLogP of 0.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-butoxy-2,4-dioxopentanoate is sourced from PubChem (CID 174421804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).