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

C14H18O5 — CID 609470

IUPAC2-(2-hydroxy-6-oxocyclohexen-1-yl)-2-(methoxymethyl)cyclohexane-1,3-dione
SMILESCOCC1(C2=C(O)CCCC2=O)C(=O)CCCC1=O
InChIInChI=1S/C14H18O5/c1-19-8-14(11(17)6-3-7-12(14)18)13-9(15)4-2-5-10(13)16/h15H,2-8H2,1H3
InChIKeyMSERZDGRICEXQX-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.51
Rot. Bonds3

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

2-(2-hydroxy-6-oxocyclohexen-1-yl)-2-(methoxymethyl)cyclohexane-1,3-dione (PubChem CID 609470) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-(2-hydroxy-6-oxocyclohexen-1-yl)-2-(methoxymethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxy-6-oxocyclohexen-1-yl)-2-(methoxymethyl)cyclohexane-1,3-dione
PubChem CID609470
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name2-(2-hydroxy-6-oxocyclohexen-1-yl)-2-(methoxymethyl)cyclohexane-1,3-dione
SMILESCOCC1(C2=C(O)CCCC2=O)C(=O)CCCC1=O
InChIInChI=1S/C14H18O5/c1-19-8-14(11(17)6-3-7-12(14)18)13-9(15)4-2-5-10(13)16/h15H,2-8H2,1H3
InChIKeyMSERZDGRICEXQX-UHFFFAOYSA-N
XLogP1.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.51
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
4-Decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 6482358
4-Dodecanoyl-5-hydroxy-2,2,6,6-tetramethyl-cyclohex-4-ene-1,3-dione
CID 6482359
4-Hexadecanoyl-5-hydroxy-2,2,6,6-tetramethyl-cyclohex-4-ene-1,3-dione
CID 6482360
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-6-oxocyclohexen-1-yl)-2-(methoxymethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-hydroxy-6-oxocyclohexen-1-yl)-2-(methoxymethyl)cyclohexane-1,3-dione (CID 609470) is 2-(2-hydroxy-6-oxocyclohexen-1-yl)-2-(methoxymethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-hydroxy-6-oxocyclohexen-1-yl)-2-(methoxymethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-hydroxy-6-oxocyclohexen-1-yl)-2-(methoxymethyl)cyclohexane-1,3-dione is COCC1(C2=C(O)CCCC2=O)C(=O)CCCC1=O.
What is the InChIKey of 2-(2-hydroxy-6-oxocyclohexen-1-yl)-2-(methoxymethyl)cyclohexane-1,3-dione?
The InChIKey is MSERZDGRICEXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-19-8-14(11(17)6-3-7-12(14)18)13-9(15)4-2-5-10(13)16/h15H,2-8H2,1H3.
What are the key properties of 2-(2-hydroxy-6-oxocyclohexen-1-yl)-2-(methoxymethyl)cyclohexane-1,3-dione?
2-(2-hydroxy-6-oxocyclohexen-1-yl)-2-(methoxymethyl)cyclohexane-1,3-dione has a molecular weight of 266.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-6-oxocyclohexen-1-yl)-2-(methoxymethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 609470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).