2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione

C18H20O8 — CID 90110997

IUPAC2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione
SMILESCC(=O)C1(C(C)=O)C(=O)CC(C(C)=O)(C(C)=O)C(C(C)=O)(C(C)=O)C1=O
InChIInChI=1S/C18H20O8/c1-8(19)16(9(2)20)7-14(25)17(10(3)21,11(4)22)15(26)18(16,12(5)23)13(6)24/h7H2,1-6H3
InChIKeyCYWAKEAMXPZRDG-UHFFFAOYSA-N
MW364.35 g/mol
LogP0.02
Rot. Bonds6

About 2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione

2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione (PubChem CID 90110997) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is 2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione
PubChem CID90110997
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione
SMILESCC(=O)C1(C(C)=O)C(=O)CC(C(C)=O)(C(C)=O)C(C(C)=O)(C(C)=O)C1=O
InChIInChI=1S/C18H20O8/c1-8(19)16(9(2)20)7-14(25)17(10(3)21,11(4)22)15(26)18(16,12(5)23)13(6)24/h7H2,1-6H3
InChIKeyCYWAKEAMXPZRDG-UHFFFAOYSA-N
XLogP0.02
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione
CID 140639949
2-acetyl-2-methylcyclopropan-1-one
CID 58194854
2,2,4-triacetylcyclohexane-1,3-dione
CID 90110111
2,2,4-triacetylcyclohexane-1,3,5-trione
CID 174916587
2-acetyl-2-chlorocyclohexane-1,3-dione
CID 13483316
trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione
CID 97161679
cyclopropanone;propan-2-one
CID 68522509
1-(1-methyl-3-methylidenecyclobutyl)ethanone
CID 20614511
cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one
CID 139094652
(1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one
CID 159932881
4-acetyl-4-aminopyrrolidin-2-one
CID 59817381
4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid
CID 142654327

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione?
The IUPAC name of 2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione (CID 90110997) is 2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione.
What is the SMILES notation for 2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione?
The canonical SMILES for 2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione is CC(=O)C1(C(C)=O)C(=O)CC(C(C)=O)(C(C)=O)C(C(C)=O)(C(C)=O)C1=O.
What is the InChIKey of 2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione?
The InChIKey is CYWAKEAMXPZRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O8/c1-8(19)16(9(2)20)7-14(25)17(10(3)21,11(4)22)15(26)18(16,12(5)23)13(6)24/h7H2,1-6H3.
What are the key properties of 2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione?
2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione has a molecular weight of 364.35 g/mol, XLogP of 0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione is sourced from PubChem (CID 90110997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).