3,3-diacetyloctane-2,4,7-trione

C12H16O5 — CID 90110855

IUPAC3,3-diacetyloctane-2,4,7-trione
SMILESCC(=O)CCC(=O)C(C(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C12H16O5/c1-7(13)5-6-11(17)12(8(2)14,9(3)15)10(4)16/h5-6H2,1-4H3
InChIKeyVOGQEAWNBRLSSF-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.68
Rot. Bonds7

About 3,3-diacetyloctane-2,4,7-trione

3,3-diacetyloctane-2,4,7-trione (PubChem CID 90110855) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 3,3-diacetyloctane-2,4,7-trione.

Molecular Properties

Compound Name3,3-diacetyloctane-2,4,7-trione
PubChem CID90110855
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name3,3-diacetyloctane-2,4,7-trione
SMILESCC(=O)CCC(=O)C(C(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C12H16O5/c1-7(13)5-6-11(17)12(8(2)14,9(3)15)10(4)16/h5-6H2,1-4H3
InChIKeyVOGQEAWNBRLSSF-UHFFFAOYSA-N
XLogP0.68
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.68
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-Methyl-2,4-nonanedione
CID 529481
1-(1-Methylcyclohexyl)ethan-1-one
CID 544198
3,5-Octanedione, 2,2,7-trimethyl-
CID 112295
4-Octylcyclopentane-1,3-dione
CID 180441
4-Hexylcyclopentane-1,3-dione
CID 14391671
6,6-Dimethyl-2,5,10-undecanetrione
CID 39675
3,3-Dimethyloctane-2,7-dione
CID 71370288
2,2,7,7-Tetramethyl-octane-3,6-dione
CID 10821825
3-Pentylpentane-2,4-dione
CID 98194
3-Octylpentane-2,4-dione
CID 83225
3-Ethyl-3-methylcyclohexan-1-one
CID 15231286
4,4-Dimethylcycloheptan-1-one
CID 14667943

Frequently Asked Questions

What is the IUPAC name of 3,3-diacetyloctane-2,4,7-trione?
The IUPAC name of 3,3-diacetyloctane-2,4,7-trione (CID 90110855) is 3,3-diacetyloctane-2,4,7-trione.
What is the SMILES notation for 3,3-diacetyloctane-2,4,7-trione?
The canonical SMILES for 3,3-diacetyloctane-2,4,7-trione is CC(=O)CCC(=O)C(C(C)=O)(C(C)=O)C(C)=O.
What is the InChIKey of 3,3-diacetyloctane-2,4,7-trione?
The InChIKey is VOGQEAWNBRLSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-7(13)5-6-11(17)12(8(2)14,9(3)15)10(4)16/h5-6H2,1-4H3.
What are the key properties of 3,3-diacetyloctane-2,4,7-trione?
3,3-diacetyloctane-2,4,7-trione has a molecular weight of 240.25 g/mol, XLogP of 0.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diacetyloctane-2,4,7-trione is sourced from PubChem (CID 90110855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).