3,3-diacetyldecane-2,4,8-trione

C14H20O5 — CID 141347914

IUPAC3,3-diacetyldecane-2,4,8-trione
SMILESCCC(=O)CCCC(=O)C(C(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C14H20O5/c1-5-12(18)7-6-8-13(19)14(9(2)15,10(3)16)11(4)17/h5-8H2,1-4H3
InChIKeyKRTGRFNADBOQSD-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.46
Rot. Bonds9

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

3,3-diacetyldecane-2,4,8-trione (PubChem CID 141347914) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3,3-diacetyldecane-2,4,8-trione.

Molecular Properties

Compound Name3,3-diacetyldecane-2,4,8-trione
PubChem CID141347914
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name3,3-diacetyldecane-2,4,8-trione
SMILESCCC(=O)CCCC(=O)C(C(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C14H20O5/c1-5-12(18)7-6-8-13(19)14(9(2)15,10(3)16)11(4)17/h5-8H2,1-4H3
InChIKeyKRTGRFNADBOQSD-UHFFFAOYSA-N
XLogP1.46
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.46
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-diacetylnonane-2,4,8-trione
CID 141348211
heptadecane-3,7,11,15-tetrone
CID 160942813
5-oxoheptanamide
CID 54102648
3,3-diacetyloctane-2,4,7-trione
CID 90110855
methane;undecane-3,9-dione
CID 158816586
pentadecane-2,13-dione
CID 58143587
octane-2,6-dione;oxolane
CID 174943370
pentadecane-2,7,13-trione
CID 154620463
8,9-dimethyldec-8-en-3-one
CID 141270649
acetic acid;tert-butyl 5-oxoheptanoate
CID 91473656
1-hydroxydodecane-2,10-dione
CID 158814981
N-(10-oxododecyl)acetamide
CID 164677162

Frequently Asked Questions

What is the IUPAC name of 3,3-diacetyldecane-2,4,8-trione?
The IUPAC name of 3,3-diacetyldecane-2,4,8-trione (CID 141347914) is 3,3-diacetyldecane-2,4,8-trione.
What is the SMILES notation for 3,3-diacetyldecane-2,4,8-trione?
The canonical SMILES for 3,3-diacetyldecane-2,4,8-trione is CCC(=O)CCCC(=O)C(C(C)=O)(C(C)=O)C(C)=O.
What is the InChIKey of 3,3-diacetyldecane-2,4,8-trione?
The InChIKey is KRTGRFNADBOQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-12(18)7-6-8-13(19)14(9(2)15,10(3)16)11(4)17/h5-8H2,1-4H3.
What are the key properties of 3,3-diacetyldecane-2,4,8-trione?
3,3-diacetyldecane-2,4,8-trione has a molecular weight of 268.31 g/mol, XLogP of 1.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diacetyldecane-2,4,8-trione is sourced from PubChem (CID 141347914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).