butanoyl 2-acetyl-3-oxohexanoate

C12H18O5 — CID 57057511

IUPACbutanoyl 2-acetyl-3-oxohexanoate
SMILESCCCC(=O)OC(=O)C(C(C)=O)C(=O)CCC
InChIInChI=1S/C12H18O5/c1-4-6-9(14)11(8(3)13)12(16)17-10(15)7-5-2/h11H,4-7H2,1-3H3
InChIKeyBUEOSRAHJGVXIR-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.43
Rot. Bonds7

About butanoyl 2-acetyl-3-oxohexanoate

butanoyl 2-acetyl-3-oxohexanoate (PubChem CID 57057511) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is butanoyl 2-acetyl-3-oxohexanoate.

Molecular Properties

Compound Namebutanoyl 2-acetyl-3-oxohexanoate
PubChem CID57057511
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namebutanoyl 2-acetyl-3-oxohexanoate
SMILESCCCC(=O)OC(=O)C(C(C)=O)C(=O)CCC
InChIInChI=1S/C12H18O5/c1-4-6-9(14)11(8(3)13)12(16)17-10(15)7-5-2/h11H,4-7H2,1-3H3
InChIKeyBUEOSRAHJGVXIR-UHFFFAOYSA-N
XLogP1.43
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetyl-3-oxohexanoate;titanium
CID 174604915
diethyl 2-butanoylpropanedioate
CID 13467795
dibutanoyl butanedioate
CID 88643975
(2-fluoro-2-iodoacetyl) butanoate
CID 174647120
methyl 2-acetyl-3-oxooctanoate
CID 10976817
3-hydroxyheptane-2,4-dione
CID 102113596
CID 173079195
CID 173079195
alumane;methyl 2-butanoyl-3-oxohexanoate
CID 173089546
2-methylprop-2-enoyl butanoate
CID 19018301
acetyl 4-acetyl-5-oxooctanoate
CID 57286912
sodium;butanoyl butanoate;hydride
CID 173362700
3-aminopropanoyl butanoate
CID 175598137

Frequently Asked Questions

What is the IUPAC name of butanoyl 2-acetyl-3-oxohexanoate?
The IUPAC name of butanoyl 2-acetyl-3-oxohexanoate (CID 57057511) is butanoyl 2-acetyl-3-oxohexanoate.
What is the SMILES notation for butanoyl 2-acetyl-3-oxohexanoate?
The canonical SMILES for butanoyl 2-acetyl-3-oxohexanoate is CCCC(=O)OC(=O)C(C(C)=O)C(=O)CCC.
What is the InChIKey of butanoyl 2-acetyl-3-oxohexanoate?
The InChIKey is BUEOSRAHJGVXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-6-9(14)11(8(3)13)12(16)17-10(15)7-5-2/h11H,4-7H2,1-3H3.
What are the key properties of butanoyl 2-acetyl-3-oxohexanoate?
butanoyl 2-acetyl-3-oxohexanoate has a molecular weight of 242.27 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 2-acetyl-3-oxohexanoate is sourced from PubChem (CID 57057511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).