2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione

C22H30O6 — CID 3239556

IUPAC2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)CCCCC(=O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C22H30O6/c1-21(2)9-15(25)19(16(26)10-21)13(23)7-5-6-8-14(24)20-17(27)11-22(3,4)12-18(20)28/h19-20H,5-12H2,1-4H3
InChIKeyWYLIIXXBYSXLGN-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.83
Rot. Bonds7

About 2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione

2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 3239556) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID3239556
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)CCCCC(=O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C22H30O6/c1-21(2)9-15(25)19(16(26)10-21)13(23)7-5-6-8-14(24)20-17(27)11-22(3,4)12-18(20)28/h19-20H,5-12H2,1-4H3
InChIKeyWYLIIXXBYSXLGN-UHFFFAOYSA-N
XLogP2.83
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione (CID 3239556) is 2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(=O)CCCCC(=O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1.
What is the InChIKey of 2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is WYLIIXXBYSXLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6/c1-21(2)9-15(25)19(16(26)10-21)13(23)7-5-6-8-14(24)20-17(27)11-22(3,4)12-18(20)28/h19-20H,5-12H2,1-4H3.
What are the key properties of 2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 390.48 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 3239556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).