3,3,5-triacetyldecane-2,4,9-trione

C16H22O6 — CID 141347886

IUPAC3,3,5-triacetyldecane-2,4,9-trione
SMILESCC(=O)CCCC(C(C)=O)C(=O)C(C(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C16H22O6/c1-9(17)7-6-8-14(10(2)18)15(22)16(11(3)19,12(4)20)13(5)21/h14H,6-8H2,1-5H3
InChIKeyXGHIGHHJIJOIBL-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.27
Rot. Bonds10

About 3,3,5-triacetyldecane-2,4,9-trione

3,3,5-triacetyldecane-2,4,9-trione (PubChem CID 141347886) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3,3,5-triacetyldecane-2,4,9-trione.

Molecular Properties

Compound Name3,3,5-triacetyldecane-2,4,9-trione
PubChem CID141347886
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name3,3,5-triacetyldecane-2,4,9-trione
SMILESCC(=O)CCCC(C(C)=O)C(=O)C(C(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C16H22O6/c1-9(17)7-6-8-14(10(2)18)15(22)16(11(3)19,12(4)20)13(5)21/h14H,6-8H2,1-5H3
InChIKeyXGHIGHHJIJOIBL-UHFFFAOYSA-N
XLogP1.27
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-triacetyldecane-2,4,9-trione?
The IUPAC name of 3,3,5-triacetyldecane-2,4,9-trione (CID 141347886) is 3,3,5-triacetyldecane-2,4,9-trione.
What is the SMILES notation for 3,3,5-triacetyldecane-2,4,9-trione?
The canonical SMILES for 3,3,5-triacetyldecane-2,4,9-trione is CC(=O)CCCC(C(C)=O)C(=O)C(C(C)=O)(C(C)=O)C(C)=O.
What is the InChIKey of 3,3,5-triacetyldecane-2,4,9-trione?
The InChIKey is XGHIGHHJIJOIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-9(17)7-6-8-14(10(2)18)15(22)16(11(3)19,12(4)20)13(5)21/h14H,6-8H2,1-5H3.
What are the key properties of 3,3,5-triacetyldecane-2,4,9-trione?
3,3,5-triacetyldecane-2,4,9-trione has a molecular weight of 310.35 g/mol, XLogP of 1.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-triacetyldecane-2,4,9-trione is sourced from PubChem (CID 141347886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).