4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione

C14H16O6 — CID 155714939

IUPAC4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione
SMILESO=C1OCC(C2(C3COC(=O)C3=O)CCCCC2)C1=O
InChIInChI=1S/C14H16O6/c15-10-8(6-19-12(10)17)14(4-2-1-3-5-14)9-7-20-13(18)11(9)16/h8-9H,1-7H2
InChIKeyGGHFTBJAWKYLRJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.42
Rot. Bonds2

About 4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione

4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione (PubChem CID 155714939) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione.

Molecular Properties

Compound Name4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione
PubChem CID155714939
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione
SMILESO=C1OCC(C2(C3COC(=O)C3=O)CCCCC2)C1=O
InChIInChI=1S/C14H16O6/c15-10-8(6-19-12(10)17)14(4-2-1-3-5-14)9-7-20-13(18)11(9)16/h8-9H,1-7H2
InChIKeyGGHFTBJAWKYLRJ-UHFFFAOYSA-N
XLogP0.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione?
The IUPAC name of 4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione (CID 155714939) is 4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione.
What is the SMILES notation for 4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione?
The canonical SMILES for 4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione is O=C1OCC(C2(C3COC(=O)C3=O)CCCCC2)C1=O.
What is the InChIKey of 4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione?
The InChIKey is GGHFTBJAWKYLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c15-10-8(6-19-12(10)17)14(4-2-1-3-5-14)9-7-20-13(18)11(9)16/h8-9H,1-7H2.
What are the key properties of 4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione?
4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione has a molecular weight of 280.28 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione is sourced from PubChem (CID 155714939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).