acetyl 4-acetyl-5-oxooctanoate

C12H18O5 — CID 57286912

IUPACacetyl 4-acetyl-5-oxooctanoate
SMILESCCCC(=O)C(CCC(=O)OC(C)=O)C(C)=O
InChIInChI=1S/C12H18O5/c1-4-5-11(15)10(8(2)13)6-7-12(16)17-9(3)14/h10H,4-7H2,1-3H3
InChIKeyXYSXNMJRDCPLFM-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.43
Rot. Bonds7

About acetyl 4-acetyl-5-oxooctanoate

acetyl 4-acetyl-5-oxooctanoate (PubChem CID 57286912) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is acetyl 4-acetyl-5-oxooctanoate.

Molecular Properties

Compound Nameacetyl 4-acetyl-5-oxooctanoate
PubChem CID57286912
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameacetyl 4-acetyl-5-oxooctanoate
SMILESCCCC(=O)C(CCC(=O)OC(C)=O)C(C)=O
InChIInChI=1S/C12H18O5/c1-4-5-11(15)10(8(2)13)6-7-12(16)17-9(3)14/h10H,4-7H2,1-3H3
InChIKeyXYSXNMJRDCPLFM-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

CID 173079195
CID 173079195
diethyl (2R)-2-acetylpentanedioate
CID 6993985
diacetyl (2S)-2-aminopentanedioate
CID 57203274
butanoyl 2-acetyl-3-oxohexanoate
CID 57057511
4,6-dioxononan-5-yl acetate
CID 87584146
acetyl 4-methyl-5-sulfanylhexanoate
CID 174588595
acetyl (4S)-4-methyl-5-sulfanylpentanoate
CID 174690717
acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate
CID 174588605
3-propyltridecane-2,4-dione
CID 24821904
sodium;diacetyl butanedioate;hydride
CID 173377512
acetyl dodecanoate;azane
CID 174531393
acetyl 2-acetyldodecanoate
CID 18547339

Frequently Asked Questions

What is the IUPAC name of acetyl 4-acetyl-5-oxooctanoate?
The IUPAC name of acetyl 4-acetyl-5-oxooctanoate (CID 57286912) is acetyl 4-acetyl-5-oxooctanoate.
What is the SMILES notation for acetyl 4-acetyl-5-oxooctanoate?
The canonical SMILES for acetyl 4-acetyl-5-oxooctanoate is CCCC(=O)C(CCC(=O)OC(C)=O)C(C)=O.
What is the InChIKey of acetyl 4-acetyl-5-oxooctanoate?
The InChIKey is XYSXNMJRDCPLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-5-11(15)10(8(2)13)6-7-12(16)17-9(3)14/h10H,4-7H2,1-3H3.
What are the key properties of acetyl 4-acetyl-5-oxooctanoate?
acetyl 4-acetyl-5-oxooctanoate 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 acetyl 4-acetyl-5-oxooctanoate is sourced from PubChem (CID 57286912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).