3,3-diacetylnonane-2,4,8-trione

C13H18O5 — CID 141348211

IUPAC3,3-diacetylnonane-2,4,8-trione
SMILESCC(=O)CCCC(=O)C(C(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C13H18O5/c1-8(14)6-5-7-12(18)13(9(2)15,10(3)16)11(4)17/h5-7H2,1-4H3
InChIKeyZNVJMHGBFNIIJL-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.07
Rot. Bonds8

About 3,3-diacetylnonane-2,4,8-trione

3,3-diacetylnonane-2,4,8-trione (PubChem CID 141348211) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3,3-diacetylnonane-2,4,8-trione.

Molecular Properties

Compound Name3,3-diacetylnonane-2,4,8-trione
PubChem CID141348211
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3,3-diacetylnonane-2,4,8-trione
SMILESCC(=O)CCCC(=O)C(C(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C13H18O5/c1-8(14)6-5-7-12(18)13(9(2)15,10(3)16)11(4)17/h5-7H2,1-4H3
InChIKeyZNVJMHGBFNIIJL-UHFFFAOYSA-N
XLogP1.07
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.07
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

3,3-diacetyloctane-2,4,7-trione
CID 90110855
3,3-diacetyldecane-2,4,8-trione
CID 141347914
nonadecane-2,6,10,14,18-pentone
CID 539058
tricosane-2,6,10,14,18,22-hexone
CID 537144
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
3,3,5-triacetyldecane-2,4,9-trione
CID 141347886
hexane-2,5-dione
CID 8035
5-hydroxypentan-2-one
CID 162230963
dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone
CID 140812366
[(E)-3-methyl-7-oxooct-2-enyl] acetate
CID 11019848
N,5-dioxohexanamide
CID 146976894

Frequently Asked Questions

What is the IUPAC name of 3,3-diacetylnonane-2,4,8-trione?
The IUPAC name of 3,3-diacetylnonane-2,4,8-trione (CID 141348211) is 3,3-diacetylnonane-2,4,8-trione.
What is the SMILES notation for 3,3-diacetylnonane-2,4,8-trione?
The canonical SMILES for 3,3-diacetylnonane-2,4,8-trione is CC(=O)CCCC(=O)C(C(C)=O)(C(C)=O)C(C)=O.
What is the InChIKey of 3,3-diacetylnonane-2,4,8-trione?
The InChIKey is ZNVJMHGBFNIIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8(14)6-5-7-12(18)13(9(2)15,10(3)16)11(4)17/h5-7H2,1-4H3.
What are the key properties of 3,3-diacetylnonane-2,4,8-trione?
3,3-diacetylnonane-2,4,8-trione has a molecular weight of 254.28 g/mol, XLogP of 1.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diacetylnonane-2,4,8-trione is sourced from PubChem (CID 141348211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).