3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione

C12H16O5 — CID 54339236

IUPAC3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione
SMILESO=C1CCCC(CCOC2C(=O)COC2=O)C1
InChIInChI=1S/C12H16O5/c13-9-3-1-2-8(6-9)4-5-16-11-10(14)7-17-12(11)15/h8,11H,1-7H2
InChIKeyTXTAKUIEWNGQLJ-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.65
Rot. Bonds4

About 3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione

3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione (PubChem CID 54339236) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione.

Molecular Properties

Compound Name3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione
PubChem CID54339236
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione
SMILESO=C1CCCC(CCOC2C(=O)COC2=O)C1
InChIInChI=1S/C12H16O5/c13-9-3-1-2-8(6-9)4-5-16-11-10(14)7-17-12(11)15/h8,11H,1-7H2
InChIKeyTXTAKUIEWNGQLJ-UHFFFAOYSA-N
XLogP0.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-octyl-4,5-dioxooxolane-3-carboxylate
CID 44390903
3-(6-Ethoxycarbonylhexyl)tetrahydrofuran-2,4-dione
CID 11391207
Methyl 3-cyclohexyl-2-methoxy-3-oxopropanoate
CID 13741743
Ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate
CID 11401878
3-(4-Cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11162628
5-(Cyclohexylmethyl)-3-(5-cyclohexylpentanoyl)oxolane-2,4-dione
CID 11164359
3-(4-Methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11230554
3-(3-Methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11241920
3-(Cyclohexanecarbonyl)-5-(cyclohexylmethyl)oxolane-2,4-dione
CID 11243704
3-(2-Cyclohexylacetyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11300482
3-(Cyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11334621
5-(Cyclohexylmethyl)-3-(3-cyclohexylpropanoyl)oxolane-2,4-dione
CID 11461782

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione?
The IUPAC name of 3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione (CID 54339236) is 3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione.
What is the SMILES notation for 3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione?
The canonical SMILES for 3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione is O=C1CCCC(CCOC2C(=O)COC2=O)C1.
What is the InChIKey of 3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione?
The InChIKey is TXTAKUIEWNGQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c13-9-3-1-2-8(6-9)4-5-16-11-10(14)7-17-12(11)15/h8,11H,1-7H2.
What are the key properties of 3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione?
3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione has a molecular weight of 240.25 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-oxocyclohexyl)ethoxy]oxolane-2,4-dione is sourced from PubChem (CID 54339236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).