3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione

C15H20O6 — CID 59893092

IUPAC3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione
SMILESO=C1CC(CCCCCCCC2CC(=O)OC2=O)C(=O)O1
InChIInChI=1S/C15H20O6/c16-12-8-10(14(18)20-12)6-4-2-1-3-5-7-11-9-13(17)21-15(11)19/h10-11H,1-9H2
InChIKeyOJRBQQUFZMLTAK-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.90
Rot. Bonds8

About 3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione

3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione (PubChem CID 59893092) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione
PubChem CID59893092
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione
SMILESO=C1CC(CCCCCCCC2CC(=O)OC2=O)C(=O)O1
InChIInChI=1S/C15H20O6/c16-12-8-10(14(18)20-12)6-4-2-1-3-5-7-11-9-13(17)21-15(11)19/h10-11H,1-9H2
InChIKeyOJRBQQUFZMLTAK-UHFFFAOYSA-N
XLogP1.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hexyloxolane-2,5-dione
CID 3084893
3-dotriacontyloxolane-2,5-dione
CID 14694279
3-tetratetracontyloxolane-2,5-dione
CID 14694291
3-(18,18-dichlorooctadecyl)oxolane-2,5-dione
CID 54177324
3-(3-silylpropyl)oxolane-2,5-dione
CID 149433044
1,4-dioxane;3-octyloxolane-2,5-dione
CID 162186164
3-[(E)-henicos-10-enyl]oxolane-2,5-dione
CID 101277064
3-[(E)-docos-5-enyl]oxolane-2,5-dione
CID 101277078
3-(11-methylpentadecyl)oxolane-2,5-dione
CID 90097452
3-(6,12-dimethyltetradecyl)oxolane-2,5-dione
CID 141399157
3-(10-methylpentadecyl)oxolane-2,5-dione
CID 90097545
3-(6-butyldodecyl)oxolane-2,5-dione
CID 151288134

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione?
The IUPAC name of 3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione (CID 59893092) is 3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione?
The canonical SMILES for 3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione is O=C1CC(CCCCCCCC2CC(=O)OC2=O)C(=O)O1.
What is the InChIKey of 3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione?
The InChIKey is OJRBQQUFZMLTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c16-12-8-10(14(18)20-12)6-4-2-1-3-5-7-11-9-13(17)21-15(11)19/h10-11H,1-9H2.
What are the key properties of 3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione?
3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione has a molecular weight of 296.32 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione is sourced from PubChem (CID 59893092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).