3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione

C18H18O9 — CID 140639949

IUPAC3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione
SMILESCC(=O)C1(C(C)=O)C(=O)C(=O)C(C(C)=O)(C(C)=O)C(C(C)=O)(C(C)=O)C1=O
InChIInChI=1S/C18H18O9/c1-7(19)16(8(2)20)13(25)14(26)17(9(3)21,10(4)22)18(11(5)23,12(6)24)15(16)27/h1-6H3
InChIKeyKIMODOAAUQKUOE-UHFFFAOYSA-N
MW378.33 g/mol
LogP-0.80
Rot. Bonds6

About 3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione

3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione (PubChem CID 140639949) has the molecular formula C18H18O9 and a molecular weight of 378.33 g/mol. Its IUPAC name is 3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione.

Molecular Properties

Compound Name3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione
PubChem CID140639949
Molecular FormulaC18H18O9
Molecular Weight378.33 g/mol
Exact Mass378.10
IUPAC Name3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione
SMILESCC(=O)C1(C(C)=O)C(=O)C(=O)C(C(C)=O)(C(C)=O)C(C(C)=O)(C(C)=O)C1=O
InChIInChI=1S/C18H18O9/c1-7(19)16(8(2)20)13(25)14(26)17(9(3)21,10(4)22)18(11(5)23,12(6)24)15(16)27/h1-6H3
InChIKeyKIMODOAAUQKUOE-UHFFFAOYSA-N
XLogP-0.80
TPSA153.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,2,4,4,5,5-hexaacetylcyclohexane-1,3-dione
CID 90110997
3,7-diacetyl-1,5-di(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 749531
4,5,5-triacetyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid
CID 142654327
2,2,4-triacetylcyclohexane-1,3-dione
CID 90110111
2-acetyl-2-methylcyclopropan-1-one
CID 58194854
3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione
CID 141086126
2,2,4-triacetylcyclohexane-1,3,5-trione
CID 174916587
cyclopropanone;propan-2-one
CID 68522509
3-acetyl-3-ethyloxiran-2-one
CID 19009350
5,5-diacetylimidazolidine-2,4-dione
CID 67695660
1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid
CID 154239693
magnesium;acetic acid;dichloride
CID 174344389

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione?
The IUPAC name of 3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione (CID 140639949) is 3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione.
What is the SMILES notation for 3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione?
The canonical SMILES for 3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione is CC(=O)C1(C(C)=O)C(=O)C(=O)C(C(C)=O)(C(C)=O)C(C(C)=O)(C(C)=O)C1=O.
What is the InChIKey of 3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione?
The InChIKey is KIMODOAAUQKUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O9/c1-7(19)16(8(2)20)13(25)14(26)17(9(3)21,10(4)22)18(11(5)23,12(6)24)15(16)27/h1-6H3.
What are the key properties of 3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione?
3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione has a molecular weight of 378.33 g/mol, XLogP of -0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5,6,6-hexaacetylcyclohexane-1,2,4-trione is sourced from PubChem (CID 140639949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).