ethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate

C16H20O6 — CID 10638505

IUPACethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate
SMILESCCOC(=O)C(C1=C(O)CCCC1=O)C1=C(O)CCCC1=O
InChIInChI=1S/C16H20O6/c1-2-22-16(21)15(13-9(17)5-3-6-10(13)18)14-11(19)7-4-8-12(14)20/h15,17,19H,2-8H2,1H3
InChIKeyHSTYMHUNEBQBTM-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.30
Rot. Bonds4

About ethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate

ethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate (PubChem CID 10638505) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate
PubChem CID10638505
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Nameethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate
SMILESCCOC(=O)C(C1=C(O)CCCC1=O)C1=C(O)CCCC1=O
InChIInChI=1S/C16H20O6/c1-2-22-16(21)15(13-9(17)5-3-6-10(13)18)14-11(19)7-4-8-12(14)20/h15,17,19H,2-8H2,1H3
InChIKeyHSTYMHUNEBQBTM-UHFFFAOYSA-N
XLogP2.30
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Trinexapac-ethyl
CID 92421
3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
CID 597086
Ethyl 2,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 13445702
4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one
CID 100071
Methyl 3,3-bis(2-hydroxy-6-oxocyclohexen-1-yl)propanoate
CID 6495136
3-Hydroxy-5-oxo-4-butyryl-cyclohex-3-ene-1-carboxylic acid ethyl ester
CID 13391525
methyl 2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)acetate
CID 44471724
Ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate
CID 135041487
Methyl 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylate
CID 168306627
3-Hydroxy-2-[1-(2-hydroxy-4-methyl-6-oxocyclohexen-1-yl)butyl]-5-methylcyclohex-2-en-1-one
CID 349273
3-Hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-3-methylbutyl]cyclohex-2-en-1-one
CID 2842809
3-Hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)pentyl]cyclohex-2-en-1-one
CID 4416423

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate?
The IUPAC name of ethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate (CID 10638505) is ethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate.
What is the SMILES notation for ethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate?
The canonical SMILES for ethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate is CCOC(=O)C(C1=C(O)CCCC1=O)C1=C(O)CCCC1=O.
What is the InChIKey of ethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate?
The InChIKey is HSTYMHUNEBQBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-2-22-16(21)15(13-9(17)5-3-6-10(13)18)14-11(19)7-4-8-12(14)20/h15,17,19H,2-8H2,1H3.
What are the key properties of ethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate?
ethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate has a molecular weight of 308.33 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate is sourced from PubChem (CID 10638505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).