2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione

C15H20O5 — CID 609575

IUPAC2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione
SMILESCCOCC1(C2=C(O)CCCC2=O)C(=O)CCCC1=O
InChIInChI=1S/C15H20O5/c1-2-20-9-15(12(18)7-4-8-13(15)19)14-10(16)5-3-6-11(14)17/h16H,2-9H2,1H3
InChIKeyIBQRPJZVUYVYFR-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.90
Rot. Bonds4

About 2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione

2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione (PubChem CID 609575) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione
PubChem CID609575
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione
SMILESCCOCC1(C2=C(O)CCCC2=O)C(=O)CCCC1=O
InChIInChI=1S/C15H20O5/c1-2-20-9-15(12(18)7-4-8-13(15)19)14-10(16)5-3-6-11(14)17/h16H,2-9H2,1H3
InChIKeyIBQRPJZVUYVYFR-UHFFFAOYSA-N
XLogP1.90
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Watsonianone A
CID 71503412
5-Hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
CID 5325550
5-Hydroxy-2,2,6,6-tetramethyl-4-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione
CID 6428441
4-Hexanoyl-5-hydroxy-2,2,6,6-tetramethyl-cyclohex-4-ene-1,3-dione
CID 6482357
4-Acetyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 13279457
5-Hydroxy-2,2,6,6-tetramethyl-4-(2-methylbutanoyl)cyclohex-4-ene-1,3-dione
CID 6482356
5-hydroxy-2,2,6,6-tetramethyl-4-[(2R)-2-methylbutanoyl]cyclohex-4-ene-1,3-dione
CID 163078248
4-(Cyclohexanecarbonyl)-5-hydroxy-2,2,6,6-tetramethyl-cyclohex-4-ene-1,3-dione
CID 6482361
4-Cyclohexene-1,3-dione, 4-(cyclohexylacetyl)-5-hydroxy-2,2,6,6-tetramethyl-
CID 6482362
5-Hydroxy-2,2,6,6-tetramethyl-4-propionylcyclohex-4-ene-1,3-dione
CID 91691861
[(4aR)-8-methyl-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]methyl acetate
CID 12939568
(8aR)-8a-(methoxymethyl)-5-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 12939570

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione?
The IUPAC name of 2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione (CID 609575) is 2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione is CCOCC1(C2=C(O)CCCC2=O)C(=O)CCCC1=O.
What is the InChIKey of 2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione?
The InChIKey is IBQRPJZVUYVYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-2-20-9-15(12(18)7-4-8-13(15)19)14-10(16)5-3-6-11(14)17/h16H,2-9H2,1H3.
What are the key properties of 2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione?
2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione has a molecular weight of 280.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-2-(2-hydroxy-6-oxocyclohexen-1-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 609575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).